| SpectraBase Compound ID | 3fCGzolpAtl |
|---|---|
| InChI | InChI=1S/C60H103NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-31-33-35-37-39-41-43-45-47-49-54(63)53(52-68-60-59(67)58(66)57(65)55(51-62)69-60)61-56(64)50-48-46-44-42-40-38-36-34-32-29-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,29,31,33-34,36,39,41,47,49,53-55,57-60,62-63,65-67H,3-5,7,9-11,13,15-17,19,21-23,25-28,30,32,35,37-38,40,42-46,48,50-52H2,1-2H3,(H,61,64)/b8-6-,14-12-,20-18-,29-24-,33-31+,36-34-,41-39+,49-47+ |
| InChIKey | IUQAJMBESHESAE-MKOSKFFFNA-N |
| Mol Weight | 966.5 g/mol |
| Molecular Formula | C60H103NO8 |
| Exact Mass | 965.768369 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 2U1G5C1TyQh |
|---|---|
| Name | HexCer 30:3;2O/24:5 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 965.768369273 u |
| Formula | C60H103NO8 |
| InChI | InChI=1S/C60H103NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-31-33-35-37-39-41-43-45-47-49-54(63)53(52-68-60-59(67)58(66)57(65)55(51-62)69-60)61-56(64)50-48-46-44-42-40-38-36-34-32-29-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,29,31,33-34,36,39,41,47,49,53-55,57-60,62-63,65-67H,3-5,7,9-11,13,15-17,19,21-23,25-28,30,32,35,37-38,40,42-46,48,50-52H2,1-2H3,(H,61,64)/b8-6-,14-12-,20-18-,29-24-,33-31+,36-34-,41-39+,49-47+ |
| InChIKey | IUQAJMBESHESAE-MKOSKFFFNA-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\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 |