| SpectraBase Spectrum ID |
CLvjtQTlgRH |
| Name |
HexCer 20:1;2O/28:2;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
923.742548446 u |
| Formula |
C54H101NO10 |
| InChI |
InChI=1S/C54H101NO10/c1-3-5-7-9-11-13-15-16-17-18-21-24-28-32-36-40-47(57)46(45-64-54-53(62)52(61)51(60)48(44-56)65-54)55-49(58)41-37-33-29-25-22-19-23-27-31-35-39-43-63-50(59)42-38-34-30-26-20-14-12-10-8-6-4-2/h23,27,36,40,46-48,51-54,56-57,60-62H,3-22,24-26,28-35,37-39,41-45H2,1-2H3,(H,55,58)/b27-23-,40-36+ |
| InChIKey |
GXKNOAPQAMLKQI-UVODDNOINA-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 |
CCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\C=C/CCCCOC(=O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
