| SpectraBase Spectrum ID |
9JUDYdZbnJl |
| Name |
HexCer 31:3;2O/16:4 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
869.674468886 u |
| Formula |
C53H91NO8 |
| InChI |
InChI=1S/C53H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-47(56)46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)54-49(57)43-41-39-37-35-33-30-16-14-12-10-8-6-4-2/h6,8,12,14,27-28,30,32-34,37,39-40,42,46-48,50-53,55-56,58-60H,3-5,7,9-11,13,15-26,29,31,35-36,38,41,43-45H2,1-2H3,(H,54,57)/b8-6-,14-12-,28-27+,33-30-,34-32+,39-37-,42-40+ |
| InChIKey |
YZOSWYHAWCDABT-FELOVLNHNA-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 |
CCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC\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 |
