| SpectraBase Spectrum ID |
6UVGUhlLYEp |
| Name |
HexCer 20:3;2O/16:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
717.517968242 u |
| Formula |
C42H71NO8 |
| InChI |
InChI=1S/C42H71NO8/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(45)35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)43-38(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14-15,17,19,21-23,29,31,35-37,39-42,44-45,47-49H,3-5,7,9-11,13,16,18,20,24-28,30,32-34H2,1-2H3,(H,43,46)/b8-6-,14-12-,17-15+,22-19-,23-21+,31-29+ |
| InChIKey |
RNQUAYJKYJXIRY-KMAXWFEYNA-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)CCCCC\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
