| SpectraBase Spectrum ID |
K7eYzLVLqgt |
| Name |
HexCer 21:3;2O/26:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
871.690118951 u |
| Formula |
C53H93NO8 |
| InChI |
InChI=1S/C53H93NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(57)54-46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)47(56)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h15,17-18,20-22,24-25,32,34,40,42,46-48,50-53,55-56,58-60H,3-14,16,19,23,26-31,33,35-39,41,43-45H2,1-2H3,(H,54,57)/b17-15-,20-18+,22-21-,25-24-,34-32+,42-40+ |
| InChIKey |
MXBCDRWCZZYLPF-AGTFFAFLNA-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 |
CCCCCCCC\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 |
