| SpectraBase Spectrum ID |
3iDJMGqkdHz |
| Name |
HexCer 22:3;2O/26:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
885.705769015 u |
| Formula |
C54H95NO8 |
| InChI |
InChI=1S/C54H95NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-50(58)55-47(46-62-54-53(61)52(60)51(59)49(45-56)63-54)48(57)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h15,17,20-22,24-25,27,33,35,41,43,47-49,51-54,56-57,59-61H,3-14,16,18-19,23,26,28-32,34,36-40,42,44-46H2,1-2H3,(H,55,58)/b17-15-,22-21-,25-24-,27-20+,35-33+,43-41+ |
| InChIKey |
VQZHGMPTHYKUST-KBSXOAQENA-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 |
CCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
