| SpectraBase Spectrum ID |
CMIruUgwwNv |
| Name |
HexCer 17:3;2O/39:4;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1027.805148704 u |
| Formula |
C62H109NO10 |
| InChI |
InChI=1S/C62H109NO10/c1-3-5-7-9-11-13-15-28-32-36-40-44-48-55(65)54(53-72-62-61(70)60(69)59(68)56(52-64)73-62)63-57(66)49-45-41-37-33-29-26-24-22-20-18-17-19-21-23-25-27-31-35-39-43-47-51-71-58(67)50-46-42-38-34-30-16-14-12-10-8-6-4-2/h9,11-12,14,27-28,31-32,39,43-44,48,54-56,59-62,64-65,68-70H,3-8,10,13,15-26,29-30,33-38,40-42,45-47,49-53H2,1-2H3,(H,63,66)/b11-9+,14-12-,31-27-,32-28+,43-39-,48-44+ |
| InChIKey |
JUKFGUASOLABAQ-BTBONWSZNA-N |
| Ion Polarity |
P |
| 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 |
CCCCC\C=C/CCCCCCCC(=O)OCC\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
