| SpectraBase Compound ID | 5QhW5Wr2H0z |
|---|---|
| InChI | InChI=1S/C41H81NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-10-8-6-4-2/h20-21,37-40,43-46H,3-19,22-36H2,1-2H3,(H,42,47)/b21-20- |
| InChIKey | IMHRXVIKWCAHGF-MRCUWXFGNA-N |
| Mol Weight | 668.1 g/mol |
| Molecular Formula | C41H81NO5 |
| Exact Mass | 667.611475 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LvtJpLmdDEa |
|---|---|
| Name | Cer 13:0;3O/28:1;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 667.611474707 u |
| Formula | C41H81NO5 |
| InChI | InChI=1S/C41H81NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-10-8-6-4-2/h20-21,37-40,43-46H,3-19,22-36H2,1-2H3,(H,42,47)/b21-20- |
| InChIKey | IMHRXVIKWCAHGF-MRCUWXFGNA-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 | CCCCCCCCCCCCCC\C=C/CCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |