| SpectraBase Spectrum ID |
99m1aUU7B2t |
| Name |
HexCer 35:3;3O/15:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
949.758198511 u |
| Formula |
C56H103NO10 |
| InChI |
InChI=1S/C56H103NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-35-37-39-41-43-48(59)51(61)47(46-66-56-54(64)53(63)52(62)50(45-58)67-56)57-55(65)49(60)44-42-40-38-36-33-14-12-10-8-6-4-2/h12,14,26-27,30-31,35,37,47-54,56,58-64H,3-11,13,15-25,28-29,32-34,36,38-46H2,1-2H3,(H,57,65)/b14-12-,27-26+,31-30+,37-35+ |
| InChIKey |
LMUXJSPERNDSGY-GIRSNILYNA-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-H]- |
| SMILES |
CCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCC\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
