| SpectraBase Compound ID | 5ixAVHkY3V2 |
|---|---|
| InChI | InChI=1S/C49H97NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(53)49(55)50-45(44-51)48(54)46(52)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h23-24,45-48,51-54H,3-22,25-44H2,1-2H3,(H,50,55)/b24-23- |
| InChIKey | SCTMABJOULKEGY-VHXPQNKSNA-N |
| Mol Weight | 780.3 g/mol |
| Molecular Formula | C49H97NO5 |
| Exact Mass | 779.736675 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9AlCnxa9loM |
|---|---|
| Name | Cer 18:0;3O/31:1;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 779.736675222 u |
| Formula | C49H97NO5 |
| InChI | InChI=1S/C49H97NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(53)49(55)50-45(44-51)48(54)46(52)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h23-24,45-48,51-54H,3-22,25-44H2,1-2H3,(H,50,55)/b24-23- |
| InChIKey | SCTMABJOULKEGY-VHXPQNKSNA-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-H]- |
| SMILES | CCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |