| SpectraBase Spectrum ID |
407DwAjkIId |
| Name |
HexCer 33:3;3O/18:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
961.758198511 u |
| Formula |
C57H103NO10 |
| InChI |
InChI=1S/C57H103NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-44-49(60)52(62)48(47-67-57-55(65)54(64)53(63)51(46-59)68-57)58-56(66)50(61)45-43-41-39-37-35-32-18-16-14-12-10-8-6-4-2/h12,14,16,18,26-27,30-31,36,38,48-55,57,59-65H,3-11,13,15,17,19-25,28-29,32-35,37,39-47H2,1-2H3,(H,58,66)/b14-12-,18-16-,27-26+,31-30+,38-36+ |
| InChIKey |
JINYZZFTFSODIB-PTASXBHQNA-N |
| Ion Polarity |
P |
| 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 |
CCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
