| SpectraBase Spectrum ID |
GdvfwMtocA3 |
| Name |
HexCer 17:3;2O/4:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
513.330167469 u |
| Formula |
C27H47NO8 |
| InChI |
InChI=1S/C27H47NO8/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-21(30)20(28-23(31)16-4-2)19-35-27-26(34)25(33)24(32)22(18-29)36-27/h7-8,11-12,15,17,20-22,24-27,29-30,32-34H,3-6,9-10,13-14,16,18-19H2,1-2H3,(H,28,31)/b8-7+,12-11+,17-15+ |
| InChIKey |
KFMGTEBMDBVLAD-FAVOTXQUNA-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 |
CCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
