| SpectraBase Spectrum ID |
6El0eit2OLY |
| Name |
HexCer 31:3;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 |
933.726898382 u |
| Formula |
C55H99NO10 |
| InChI |
InChI=1S/C55H99NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-47(58)50(60)46(45-65-55-53(63)52(62)51(61)49(44-57)66-55)56-54(64)48(59)43-41-39-37-35-33-30-18-16-14-12-10-8-6-4-2/h12,14,16,18,24-25,28-29,34,36,46-53,55,57-63H,3-11,13,15,17,19-23,26-27,30-33,35,37-45H2,1-2H3,(H,56,64)/b14-12-,18-16-,25-24+,29-28+,36-34+ |
| InChIKey |
NMARWUFFYXRHDC-LQTJYFQFNA-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 |
CCCCCCCCCCCCCC\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 |
