| SpectraBase Compound ID | 4QInamnGi9L |
|---|---|
| InChI | InChI=1S/C49H99NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-42-46(52)44-49(54)50-47(45-51)48(53)43-41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h46-48,51-53H,3-45H2,1-2H3,(H,50,54) |
| InChIKey | IYBXDLUAHVDVPS-UHFFFAOYNA-N |
| Mol Weight | 766.3 g/mol |
| Molecular Formula | C49H99NO4 |
| Exact Mass | 765.757411 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LHd6u3jchHP |
|---|---|
| Name | Cer 22:0;2O/27:0;(3OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 765.757410668 u |
| Formula | C49H99NO4 |
| InChI | InChI=1S/C49H99NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-42-46(52)44-49(54)50-47(45-51)48(53)43-41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h46-48,51-53H,3-45H2,1-2H3,(H,50,54) |
| InChIKey | IYBXDLUAHVDVPS-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |