| SpectraBase Compound ID | CfqUmXzqfHp |
|---|---|
| InChI | InChI=1S/C39H63NO3/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21,23-24,26-27,29,32,34,37-38,41-42H,3-4,6,8-10,12,15,18,20,22,25,28,30-31,33,35-36H2,1-2H3,(H,40,43)/b7-5-,13-11-,16-14+,19-17-,23-21-,26-24+,29-27-,34-32+ |
| InChIKey | IJIFUVRKDGNJOD-YJHJIBEBNA-N |
| Mol Weight | 593.9 g/mol |
| Molecular Formula | C39H63NO3 |
| Exact Mass | 593.480795 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9vypAopvEpf |
|---|---|
| Name | Cer 19:3;2O/20:5 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 593.480794890 u |
| Formula | C39H63NO3 |
| InChI | InChI=1S/C39H63NO3/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21,23-24,26-27,29,32,34,37-38,41-42H,3-4,6,8-10,12,15,18,20,22,25,28,30-31,33,35-36H2,1-2H3,(H,40,43)/b7-5-,13-11-,16-14+,19-17-,23-21-,26-24+,29-27-,34-32+ |
| InChIKey | IJIFUVRKDGNJOD-YJHJIBEBNA-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 | CCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(CO)NC(=O)CCC\C=C/C\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 |