| SpectraBase Spectrum ID |
1YKRE0KLpxR |
| Name |
HexCer 17:3;2O/19:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
719.533618307 u |
| Formula |
C42H73NO8 |
| InChI |
InChI=1S/C42H73NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h10,12-13,15,18-19,21,23,29,31,35-37,39-42,44-45,47-49H,3-9,11,14,16-17,20,22,24-28,30,32-34H2,1-2H3,(H,43,46)/b12-10+,15-13-,19-18-,23-21+,31-29+ |
| InChIKey |
BVCVBOOCYQQWRD-WZAQHSFENA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=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 |
