| SpectraBase Compound ID | 7Sh0YO2BAFn |
|---|---|
| InChI | InChI=1S/C43H67NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h5,7,10-13,17-18,20-21,23-24,26-28,30-31,33,36,38,41-42,45-46H,3-4,6,8-9,14-16,19,22,25,29,32,34-35,37,39-40H2,1-2H3,(H,44,47)/b7-5-,12-10+,13-11-,18-17-,21-20-,24-23-,27-26-,30-28+,33-31-,38-36+ |
| InChIKey | XDGGUCTVAOOQBE-KCMMQESBNA-N |
| Mol Weight | 646.0 g/mol |
| Molecular Formula | C43H67NO3 |
| Exact Mass | 645.512095 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Bhq5NUhmGny |
|---|---|
| Name | Cer 17:3;2O/26:7 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 645.512095018 u |
| Formula | C43H67NO3 |
| InChI | InChI=1S/C43H67NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h5,7,10-13,17-18,20-21,23-24,26-28,30-31,33,36,38,41-42,45-46H,3-4,6,8-9,14-16,19,22,25,29,32,34-35,37,39-40H2,1-2H3,(H,44,47)/b7-5-,12-10+,13-11-,18-17-,21-20-,24-23-,27-26-,30-28+,33-31-,38-36+ |
| InChIKey | XDGGUCTVAOOQBE-KCMMQESBNA-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 | CCCC\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/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |