| SpectraBase Compound ID | Ju8IFuQF0hQ |
|---|---|
| InChI | InChI=1S/C44H69NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-24,26,28-29,31-32,34,37,39,42-43,46-47H,3-4,6,8-10,15-16,19,22,25,27,30,33,35-36,38,40-41H2,1-2H3,(H,45,48)/b7-5-,13-11-,14-12+,18-17-,21-20-,24-23-,28-26-,31-29+,34-32-,39-37+ |
| InChIKey | NOCFYIMTRWCMTO-GDBXGWSONA-N |
| Mol Weight | 660.0 g/mol |
| Molecular Formula | C44H69NO3 |
| Exact Mass | 659.527745 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GLYFvNAcGfo |
|---|---|
| Name | Cer 18:3;2O/26:7 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 659.527745083 u |
| Formula | C44H69NO3 |
| InChI | InChI=1S/C44H69NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-24,26,28-29,31-32,34,37,39,42-43,46-47H,3-4,6,8-10,15-16,19,22,25,27,30,33,35-36,38,40-41H2,1-2H3,(H,45,48)/b7-5-,13-11-,14-12+,18-17-,21-20-,24-23-,28-26-,31-29+,34-32-,39-37+ |
| InChIKey | NOCFYIMTRWCMTO-GDBXGWSONA-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+HCOO]- |
| SMILES | CCCCC\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 |