| SpectraBase Spectrum ID |
JyRqLKPD5gh |
| Name |
HexCer 34:3;3O/14:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
921.726898382 u |
| Formula |
C54H99NO10 |
| InChI |
InChI=1S/C54H99NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-35-37-39-41-46(57)49(59)45(44-64-54-52(62)51(61)50(60)48(43-56)65-54)55-53(63)47(58)42-40-38-36-33-14-12-10-8-6-4-2/h10,12,25-26,29-30,34-35,45-52,54,56-62H,3-9,11,13-24,27-28,31-33,36-44H2,1-2H3,(H,55,63)/b12-10-,26-25+,30-29+,35-34+ |
| InChIKey |
GLVFLWAGPNKQFC-GCCUEFRJNA-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 |
CCCCCCCCCCCCCCCCC\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/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
