| SpectraBase Compound ID | FP2njw4mnri |
|---|---|
| InChI | InChI=1S/C47H75NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-47(51)48-45(44-49)46(50)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,25-26,29,31-32,34-35,37,40,42,45-46,49-50H,3-4,6,8-10,12,14-16,21,24,27-28,30,33,36,38-39,41,43-44H2,1-2H3,(H,48,51)/b7-5-,13-11-,19-17-,20-18+,23-22-,26-25-,31-29-,34-32+,37-35-,42-40+ |
| InChIKey | GCORCNZEOOESOR-PUKMGIFHNA-N |
| Mol Weight | 702.1 g/mol |
| Molecular Formula | C47H75NO3 |
| Exact Mass | 701.574695 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CWcazqXyVD4 |
|---|---|
| Name | Cer 21:3;2O/26:7 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 701.574695276 u |
| Formula | C47H75NO3 |
| InChI | InChI=1S/C47H75NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-47(51)48-45(44-49)46(50)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,25-26,29,31-32,34-35,37,40,42,45-46,49-50H,3-4,6,8-10,12,14-16,21,24,27-28,30,33,36,38-39,41,43-44H2,1-2H3,(H,48,51)/b7-5-,13-11-,19-17-,20-18+,23-22-,26-25-,31-29-,34-32+,37-35-,42-40+ |
| InChIKey | GCORCNZEOOESOR-PUKMGIFHNA-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 | CCCCCCCC\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 |