| SpectraBase Spectrum ID |
JWDwRi9Og1A |
| Name |
HexCer 17:1;2O/36:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
977.825884149 u |
| Formula |
C59H111NO9 |
| InChI |
InChI=1S/C59H111NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-53(63)58(67)60-51(50-68-59-57(66)56(65)55(64)54(49-61)69-59)52(62)47-45-43-41-39-37-16-14-12-10-8-6-4-2/h20-21,23-24,45,47,51-57,59,61-66H,3-19,22,25-44,46,48-50H2,1-2H3,(H,60,67)/b21-20-,24-23-,47-45+ |
| InChIKey |
CBSYGWCGIBDXJM-UNAUSCAUNA-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 |
CCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
