| SpectraBase Spectrum ID |
CNQUdYc83WT |
| Name |
HexCer 18:3;3O/38:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1033.852098897 u |
| Formula |
C62H115NO10 |
| InChI |
InChI=1S/C62H115NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-55(66)61(71)63-53(52-72-62-60(70)59(69)58(68)56(51-64)73-62)57(67)54(65)49-47-45-43-41-39-16-14-12-10-8-6-4-2/h4,6,12,14,25-26,41,43,53-60,62,64-70H,3,5,7-11,13,15-24,27-40,42,44-52H2,1-2H3,(H,63,71)/b6-4+,14-12+,26-25-,43-41+ |
| InChIKey |
LFZOKTIVYFDDDK-JQMTUENKNA-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 |
CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\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 |
