| SpectraBase Spectrum ID |
5hv98zCeoca |
| Name |
HexCer 33:3;2O/18:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
929.768369273 u |
| Formula |
C57H103NO8 |
| InChI |
InChI=1S/C57H103NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-44-46-51(60)50(49-65-57-56(64)55(63)54(62)52(48-59)66-57)58-53(61)47-45-43-41-39-37-35-32-18-16-14-12-10-8-6-4-2/h12,14,18,30-32,36,38,44,46,50-52,54-57,59-60,62-64H,3-11,13,15-17,19-29,33-35,37,39-43,45,47-49H2,1-2H3,(H,58,61)/b14-12-,31-30+,32-18-,38-36+,46-44+ |
| InChIKey |
NFDBKFOGAFVHKJ-JWZFAMGENA-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 |
CCCCCCCCCCCCCCCCCCCC\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/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
