| SpectraBase Compound ID | 8qNMaIbTblR |
|---|---|
| InChI | InChI=1S/C33H65NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-33(37)34-31(30-35)32(36)28-26-24-22-10-8-6-4-2/h15-16,31-32,35-36H,3-14,17-30H2,1-2H3,(H,34,37)/b16-15- |
| InChIKey | NDGSFPPYHBRXOD-NXVVXOECNA-N |
| Mol Weight | 523.9 g/mol |
| Molecular Formula | C33H65NO3 |
| Exact Mass | 523.496445 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3lAJD82VLBH |
|---|---|
| Name | Cer 12:0;2O/21:1 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 523.496444954 u |
| Formula | C33H65NO3 |
| InChI | InChI=1S/C33H65NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-33(37)34-31(30-35)32(36)28-26-24-22-10-8-6-4-2/h15-16,31-32,35-36H,3-14,17-30H2,1-2H3,(H,34,37)/b16-15- |
| InChIKey | NDGSFPPYHBRXOD-NXVVXOECNA-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 | CCCCCCCCC\C=C/CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |