| SpectraBase Compound ID | 9OWpqvj3A7f |
|---|---|
| InChI | InChI=1S/C61H105NO5/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-61(66)67-57(52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)55-60(65)62-58(56-63)59(64)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,31,33,36-37,40,42,45,57-59,63-64H,4-6,8-9,11-15,17,20,22-24,26,29-30,32,34-35,38-39,41,43-44,46-56H2,1-3H3,(H,62,65)/b10-7-,19-16-,21-18-,28-25-,31-27-,36-33-,40-37-,45-42- |
| InChIKey | OXZCNLYZJDUHFZ-CQRWSUNCNA-N |
| Mol Weight | 932.5 g/mol |
| Molecular Formula | C61H105NO5 |
| Exact Mass | 931.799275 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | L6FR8K0uSfR |
|---|---|
| Name | Cer 21:0;2O/20:3;(3OH)(FA 20:5) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 931.799275480 u |
| Formula | C61H105NO5 |
| InChI | InChI=1S/C61H105NO5/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-61(66)67-57(52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)55-60(65)62-58(56-63)59(64)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,31,33,36-37,40,42,45,57-59,63-64H,4-6,8-9,11-15,17,20,22-24,26,29-30,32,34-35,38-39,41,43-44,46-56H2,1-3H3,(H,62,65)/b10-7-,19-16-,21-18-,28-25-,31-27-,36-33-,40-37-,45-42- |
| InChIKey | OXZCNLYZJDUHFZ-CQRWSUNCNA-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 | CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=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 |