| SpectraBase Spectrum ID |
K66B65CUZMd |
| Name |
HexCer 17:3;2O/18:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
721.512882861 u |
| Formula |
C41H71NO9 |
| InChI |
InChI=1S/C41H71NO9/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(45)40(49)42-33(32-50-41-39(48)38(47)37(46)36(31-43)51-41)34(44)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h10-13,15,17,19,21,27,29,33-39,41,43-48H,3-9,14,16,18,20,22-26,28,30-32H2,1-2H3,(H,42,49)/b12-10+,13-11-,17-15-,21-19+,29-27+ |
| InChIKey |
JQSFFNYMMXURBE-WBTCBIGXNA-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+HCOO]- |
| SMILES |
CCCCC\C=C/C=C\CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
