| SpectraBase Spectrum ID |
9G4aHZRcMxQ |
| Name |
HexCer 17:2;2O/24:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
807.622433312 u |
| Formula |
C47H85NO9 |
| InChI |
InChI=1S/C47H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(51)46(55)48-39(38-56-47-45(54)44(53)43(52)42(37-49)57-47)40(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h5,7,11,13,25,27,33,35,39-45,47,49-54H,3-4,6,8-10,12,14-24,26,28-32,34,36-38H2,1-2H3,(H,48,55)/b7-5-,13-11-,27-25+,35-33+ |
| InChIKey |
MECLNBPZNWMWSN-RKUYYLRDNA-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+CH3COO]- |
| SMILES |
CCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCC\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
