| SpectraBase Compound ID | F646kS5bm58 |
|---|---|
| InChI | InChI=1S/C64H99NO18/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-52(70)65-47(48(69)41-39-37-35-33-12-10-8-6-4-2)46-78-62-58(76)55(73)60(50(44-67)80-62)83-64-59(77)56(74)61(51(45-68)81-64)82-63-57(75)54(72)53(71)49(43-66)79-63/h4-7,11-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,36,39,41,47-51,53-64,66-69,71-77H,3,8-10,14,17,20,23,26,29,32,35,37-38,40,42-46H2,1-2H3,(H,65,70)/b6-4+,7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,33-12+,36-34-,41-39+ |
| InChIKey | NVBFTCUJJRYILU-PXKINYDPNA-N |
| Mol Weight | 1170.5 g/mol |
| Molecular Formula | C64H99NO18 |
| Exact Mass | 1169.686215 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EOvDIubjeSp |
|---|---|
| Name | Hex3Cer 46:12;2O |
| Classification | Sphingolipids [SP] |
| Comments | Trihexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1169.686215334 u |
| Formula | C64H99NO18 |
| InChI | InChI=1S/C64H99NO18/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-52(70)65-47(48(69)41-39-37-35-33-12-10-8-6-4-2)46-78-62-58(76)55(73)60(50(44-67)80-62)83-64-59(77)56(74)61(51(45-68)81-64)82-63-57(75)54(72)53(71)49(43-66)79-63/h4-7,11-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,36,39,41,47-51,53-64,66-69,71-77H,3,8-10,14,17,20,23,26,29,32,35,37-38,40,42-46H2,1-2H3,(H,65,70)/b6-4+,7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,33-12+,36-34-,41-39+ |
| InChIKey | NVBFTCUJJRYILU-PXKINYDPNA-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 | CC\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/CCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |