| SpectraBase Spectrum ID |
1Ib1DOx7YVY |
| Name |
HexCer 20:3;2O/33:5;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
983.742548446 u |
| Formula |
C59H101NO10 |
| InChI |
InChI=1S/C59H101NO10/c1-3-5-7-9-11-13-15-17-19-21-25-29-33-37-41-45-52(62)51(50-69-59-58(67)57(66)56(65)53(49-61)70-59)60-54(63)46-42-38-34-30-26-22-20-24-28-32-36-40-44-48-68-55(64)47-43-39-35-31-27-23-18-16-14-12-10-8-6-4-2/h10,12,15-18,22,25-26,29,34,38,41,45,51-53,56-59,61-62,65-67H,3-9,11,13-14,19-21,23-24,27-28,30-33,35-37,39-40,42-44,46-50H2,1-2H3,(H,60,63)/b12-10-,17-15+,18-16-,26-22-,29-25+,38-34-,45-41+ |
| InChIKey |
GIVCVNOCGDTPSJ-RJEALBBTNA-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 |
CCCCCCC\C=C\CC\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 |
