| SpectraBase Spectrum ID |
9MRJnf9g5ZJ |
| Name |
HexCer 21:3;3O/22:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
849.632997995 u |
| Formula |
C49H87NO10 |
| InChI |
InChI=1S/C49H87NO10/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(53)48(58)50-40(39-59-49-47(57)46(56)45(55)43(38-51)60-49)44(54)41(52)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10-13,15,17-18,22,28,30,40-47,49,51-57H,3-9,14,16,19-21,23-27,29,31-39H2,1-2H3,(H,50,58)/b12-10+,13-11-,17-15-,22-18+,30-28+ |
| InChIKey |
VCSBGDUQZFBCMO-NAFDECERNA-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 |
CCCCC\C=C/C=C\CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\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 |
