| SpectraBase Spectrum ID |
BwUlsK9fjoG |
| Name |
HexCer 34:4;3O(FA 14:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
917.695598253 u |
| Formula |
C54H95NO10 |
| InChI |
InChI=1S/C54H95NO10/c1-3-5-7-9-11-13-21-26-30-34-38-42-50(59)63-43-39-35-31-27-23-20-18-16-14-15-17-19-22-25-29-33-37-41-49(58)55-46(47(57)40-36-32-28-24-12-10-8-6-4-2)45-64-54-53(62)52(61)51(60)48(44-56)65-54/h9,11-12,14,16,20,23-24,36,40,46-48,51-54,56-57,60-62H,3-8,10,13,15,17-19,21-22,25-35,37-39,41-45H2,1-2H3,(H,55,58)/b11-9-,16-14-,23-20-,24-12+,40-36+ |
| InChIKey |
YMDPRXMOPXIIHA-KPGKMTDHNA-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 |
CCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCOC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
