| SpectraBase Spectrum ID |
GS7UYZvaSos |
| Name |
HexCer 49:4;3O(FA 22:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1238.039899670 u |
| Formula |
C77H139NO10 |
| InChI |
InChI=1S/C77H139NO10/c1-3-5-7-9-11-13-14-15-16-17-32-36-39-42-45-49-53-57-61-65-73(82)86-66-62-58-54-50-46-43-40-37-34-31-29-27-25-23-21-19-18-20-22-24-26-28-30-33-35-38-41-44-48-52-56-60-64-72(81)78-69(70(80)63-59-55-51-47-12-10-8-6-4-2)68-87-77-76(85)75(84)74(83)71(67-79)88-77/h4,6,11-13,15-16,21,23,47,59,63,69-71,74-77,79-80,83-85H,3,5,7-10,14,17-20,22,24-46,48-58,60-62,64-68H2,1-2H3,(H,78,81)/b6-4+,13-11-,16-15-,23-21-,47-12+,63-59+ |
| InChIKey |
CXQAUYKWYCQMEU-ZVAVQCEUNA-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+CH3COO]- |
| SMILES |
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
