| SpectraBase Spectrum ID |
1cKMLQApDEc |
| Name |
HexCer 21:1;2O/25:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
881.731983763 u |
| Formula |
C52H99NO9 |
| InChI |
InChI=1S/C52H99NO9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-46(56)51(60)53-44(43-61-52-50(59)49(58)48(57)47(42-54)62-52)45(55)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h24-25,38,40,44-50,52,54-59H,3-23,26-37,39,41-43H2,1-2H3,(H,53,60)/b25-24-,40-38+ |
| InChIKey |
GQFQFEZKFGGROL-IMMYYDDQNA-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 |
CCCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCC\C=C/CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
