| SpectraBase Compound ID | BaXE9HUsfw4 |
|---|---|
| InChI | InChI=1S/C51H103NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-50(55)52-48(47-53)51(56)49(54)45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h48-49,51,53-54,56H,3-47H2,1-2H3,(H,52,55) |
| InChIKey | PELRMDHAFNCIGM-UHFFFAOYNA-N |
| Mol Weight | 794.4 g/mol |
| Molecular Formula | C51H103NO4 |
| Exact Mass | 793.788711 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3xkZWWNUUue |
|---|---|
| Name | Cer 22:0;3O/29:0 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 793.788710797 u |
| Formula | C51H103NO4 |
| InChI | InChI=1S/C51H103NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-50(55)52-48(47-53)51(56)49(54)45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h48-49,51,53-54,56H,3-47H2,1-2H3,(H,52,55) |
| InChIKey | PELRMDHAFNCIGM-UHFFFAOYNA-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-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |