| SpectraBase Spectrum ID |
GkpluPWLZdl |
| Name |
HexCer 31:4;3O(FA 17:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
915.679948189 u |
| Formula |
C54H93NO10 |
| InChI |
InChI=1S/C54H93NO10/c1-3-5-7-9-11-13-15-16-19-22-26-30-34-38-42-50(59)63-43-39-35-31-27-23-20-17-18-21-25-29-33-37-41-49(58)55-46(45-64-54-53(62)52(61)51(60)48(44-56)65-54)47(57)40-36-32-28-24-14-12-10-8-6-4-2/h9,11,14-16,18,21,24,29,33,36,40,46-48,51-54,56-57,60-62H,3-8,10,12-13,17,19-20,22-23,25-28,30-32,34-35,37-39,41-45H2,1-2H3,(H,55,58)/b11-9-,16-15-,21-18-,24-14+,33-29-,40-36+ |
| InChIKey |
NCWKUEPHVDCHJF-VVWCKQCJNA-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 |
CCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC\C=C/C\C=C/CCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
