| SpectraBase Compound ID | 2lTVOyjrgs8 |
|---|---|
| InChI | InChI=1S/C99H163NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-87(105)100-82(83(104)76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)81-113-97-93(111)90(108)95(85(79-102)115-97)118-99-94(112)91(109)96(86(80-103)116-99)117-98-92(110)89(107)88(106)84(78-101)114-98/h5,7,11,13,17,19,23,25,29,31,35,37,39-40,42-43,45,47,51,53,57-60,63,65-66,68,74,76,82-86,88-99,101-104,106-112H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38,41,44,46,48-50,52,54-56,61-62,64,67,69-73,75,77-81H2,1-2H3,(H,100,105)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-,40-39-,43-42-,47-45-,53-51-,59-57-,60-58+,65-63-,68-66+,76-74+ |
| InChIKey | NWWJHRMHPHBVEA-WRCQZBRINA-N |
| Mol Weight | 1655.4 g/mol |
| Molecular Formula | C99H163NO18 |
| Exact Mass | 1654.187017 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HPkGtE5j0fQ |
|---|---|
| Name | Hex3Cer 81:15;2O |
| Classification | Sphingolipids [SP] |
| Comments | Trihexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1654.187017395 u |
| Formula | C99H163NO18 |
| InChI | InChI=1S/C99H163NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-87(105)100-82(83(104)76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)81-113-97-93(111)90(108)95(85(79-102)115-97)118-99-94(112)91(109)96(86(80-103)116-99)117-98-92(110)89(107)88(106)84(78-101)114-98/h5,7,11,13,17,19,23,25,29,31,35,37,39-40,42-43,45,47,51,53,57-60,63,65-66,68,74,76,82-86,88-99,101-104,106-112H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38,41,44,46,48-50,52,54-56,61-62,64,67,69-73,75,77-81H2,1-2H3,(H,100,105)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-,40-39-,43-42-,47-45-,53-51-,59-57-,60-58+,65-63-,68-66+,76-74+ |
| InChIKey | NWWJHRMHPHBVEA-WRCQZBRINA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |