| SpectraBase Compound ID | 9bRs1oooqsC |
|---|---|
| InChI | InChI=1S/C65H101NO18/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-53(71)66-48(49(70)42-40-38-36-34-14-12-10-8-6-4-2)47-79-63-59(77)56(74)61(51(45-68)81-63)84-65-60(78)57(75)62(52(46-69)82-65)83-64-58(76)55(73)54(72)50(44-67)80-64/h5-8,11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37,40,42,48-52,54-65,67-70,72-78H,3-4,9-10,12,15,18,21,24,27,30,33,36,38-39,41,43-47H2,1-2H3,(H,66,71)/b7-5-,8-6+,13-11-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,34-14+,37-35-,42-40+ |
| InChIKey | FUKCZQKMGSWOJG-CNDDMCDHNA-N |
| Mol Weight | 1184.5 g/mol |
| Molecular Formula | C65H101NO18 |
| Exact Mass | 1183.701865 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FTICu7ieRYZ |
|---|---|
| Name | Hex3Cer 47:12;2O |
| Classification | Sphingolipids [SP] |
| Comments | Trihexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1183.701865398 u |
| Formula | C65H101NO18 |
| InChI | InChI=1S/C65H101NO18/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-53(71)66-48(49(70)42-40-38-36-34-14-12-10-8-6-4-2)47-79-63-59(77)56(74)61(51(45-68)81-63)84-65-60(78)57(75)62(52(46-69)82-65)83-64-58(76)55(73)54(72)50(44-67)80-64/h5-8,11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37,40,42,48-52,54-65,67-70,72-78H,3-4,9-10,12,15,18,21,24,27,30,33,36,38-39,41,43-47H2,1-2H3,(H,66,71)/b7-5-,8-6+,13-11-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,34-14+,37-35-,42-40+ |
| InChIKey | FUKCZQKMGSWOJG-CNDDMCDHNA-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\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)CCC\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 |