| SpectraBase Spectrum ID |
GSCwoklQph4 |
| Name |
HexCer 21:3;2O/18:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
761.580568500 u |
| Formula |
C45H79NO8 |
| InChI |
InChI=1S/C45H79NO8/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(48)38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)46-41(49)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,32,34,38-40,42-45,47-48,50-52H,3-11,13,15-16,21-23,25,27-31,33,35-37H2,1-2H3,(H,46,49)/b14-12-,19-17+,20-18-,26-24+,34-32+ |
| InChIKey |
WESYNDCCCSPDGF-VXYYQQTHNA-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+CH3COO]- |
| SMILES |
CCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
