| SpectraBase Spectrum ID |
Cg2HiwjJwKO |
| Name |
HexCer 18:2;2O/35:5;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
985.758198511 u |
| Formula |
C59H103NO10 |
| InChI |
InChI=1S/C59H103NO10/c1-3-5-7-9-11-13-15-17-23-27-31-35-39-43-47-55(64)68-48-44-40-36-32-28-24-20-18-19-22-26-30-34-38-42-46-54(63)60-51(50-69-59-58(67)57(66)56(65)53(49-61)70-59)52(62)45-41-37-33-29-25-21-16-14-12-10-8-6-4-2/h9,11,15,17-18,20,24-25,28-29,41,45,51-53,56-59,61-62,65-67H,3-8,10,12-14,16,19,21-23,26-27,30-40,42-44,46-50H2,1-2H3,(H,60,63)/b11-9-,17-15-,20-18-,28-24-,29-25+,45-41+ |
| InChIKey |
RCWQBMMRNAOQGT-BNFUHTNFNA-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 |
CCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC\C=C/C=C\CCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
