| SpectraBase Spectrum ID |
74jgT0PUEpW |
| Name |
HexCer 36:2;2O/17:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
959.815319466 u |
| Formula |
C59H109NO8 |
| InChI |
InChI=1S/C59H109NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-53(62)52(51-67-59-58(66)57(65)56(64)54(50-61)68-59)60-55(63)49-47-45-43-41-39-37-18-16-14-12-10-8-6-4-2/h10,12,16,18,38,40,46,48,52-54,56-59,61-62,64-66H,3-9,11,13-15,17,19-37,39,41-45,47,49-51H2,1-2H3,(H,60,63)/b12-10-,18-16-,40-38+,48-46+ |
| InChIKey |
CBGZMQVWPPFJSH-INIPCWPZNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
