| SpectraBase Compound ID | 31p0LJ9rcH6 |
|---|---|
| InChI | InChI=1S/C50H85NO8/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,29,31,37,39,43-45,47-50,52-53,55-57H,3-4,6,8-10,12,14-16,18,21,25-28,30,32-36,38,40-42H2,1-2H3,(H,51,54)/b7-5-,13-11-,19-17-,23-20+,24-22-,31-29+,39-37+ |
| InChIKey | FRQWRAWFUOAWMK-ZNLWYBHGNA-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 | 1YLmtrorqvd |
|---|---|
| Name | HexCer 22:3;2O/22:4 |
| 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/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,29,31,37,39,43-45,47-50,52-53,55-57H,3-4,6,8-10,12,14-16,18,21,25-28,30,32-36,38,40-42H2,1-2H3,(H,51,54)/b7-5-,13-11-,19-17-,23-20+,24-22-,31-29+,39-37+ |
| InChIKey | FRQWRAWFUOAWMK-ZNLWYBHGNA-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\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC\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 |