| SpectraBase Compound ID | EhskWCyHauf |
|---|---|
| InChI | InChI=1S/C50H85NO8/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(53)43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)51-46(54)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,22,24,26,28-29,31,37,39,43-45,47-50,52-53,55-57H,3-5,7,9-11,13,15-17,19,21,23,25,27,30,32-36,38,40-42H2,1-2H3,(H,51,54)/b8-6-,14-12-,20-18-,24-22+,28-26-,31-29+,39-37+ |
| InChIKey | IMQFVDOYCBPFPO-LDVAHDHFNA-N |
| Mol Weight | 828.2 g/mol |
| Molecular Formula | C50H85NO8 |
| Exact Mass | 827.627519 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Ch8xKJ2p7YZ |
|---|---|
| Name | HexCer 24:3;2O/20:4 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 827.627518693 u |
| Formula | C50H85NO8 |
| InChI | InChI=1S/C50H85NO8/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(53)43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)51-46(54)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,22,24,26,28-29,31,37,39,43-45,47-50,52-53,55-57H,3-5,7,9-11,13,15-17,19,21,23,25,27,30,32-36,38,40-42H2,1-2H3,(H,51,54)/b8-6-,14-12-,20-18-,24-22+,28-26-,31-29+,39-37+ |
| InChIKey | IMQFVDOYCBPFPO-LDVAHDHFNA-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 | CCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |