| SpectraBase Spectrum ID |
3hVv8UyyJCm |
| Name |
HexCer 21:2;2O/17:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
767.591133183 u |
| Formula |
C44H81NO9 |
| InChI |
InChI=1S/C44H81NO9/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-37(47)36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)45-43(52)38(48)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h22-25,30,32,36-42,44,46-51H,3-21,26-29,31,33-35H2,1-2H3,(H,45,52)/b24-22+,25-23-,32-30+ |
| InChIKey |
NWBHWLVXUGPOII-HOVOSSSRNA-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 |
CCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
