| SpectraBase Compound ID | DdYRkMgu1Y8 |
|---|---|
| InChI | InChI=1S/C64H105NO5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-64(69)70-60(55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2)58-63(68)65-61(59-66)62(67)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3/h8,10-11,13,16-17,19-20,22,25-26,28-29,31,33-34,36-37,43,46,52,55,60-62,66-67H,4-7,9,12,14-15,18,21,23-24,27,30,32,35,38-42,44-45,47-51,53-54,56-59H2,1-3H3,(H,65,68)/b11-8-,13-10+,19-16+,20-17-,25-22+,29-26-,31-28+,36-33+,37-34-,46-43-,55-52- |
| InChIKey | DGAFTVYTBPVGGC-OYSGAHHFNA-N |
| Mol Weight | 968.5 g/mol |
| Molecular Formula | C64H105NO5 |
| Exact Mass | 967.799275 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | G16I6t3Ax9i |
|---|---|
| Name | Cer 21:0;2O/22:6;(3OH)(FA 21:5) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 967.799275480 u |
| Formula | C64H105NO5 |
| InChI | InChI=1S/C64H105NO5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-64(69)70-60(55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2)58-63(68)65-61(59-66)62(67)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3/h8,10-11,13,16-17,19-20,22,25-26,28-29,31,33-34,36-37,43,46,52,55,60-62,66-67H,4-7,9,12,14-15,18,21,23-24,27,30,32,35,38-42,44-45,47-51,53-54,56-59H2,1-3H3,(H,65,68)/b11-8-,13-10+,19-16+,20-17-,25-22+,29-26-,31-28+,36-33+,37-34-,46-43-,55-52- |
| InChIKey | DGAFTVYTBPVGGC-OYSGAHHFNA-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(OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\C=C\CCC)\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 |