| SpectraBase Compound ID | Idn9mwex78M |
|---|---|
| InChI | InChI=1S/C32H63NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25(36)31(41)33-23(27(37)24(35)19-6-4-2)22-42-32-30(40)29(39)28(38)26(21-34)43-32/h23-30,32,34-40H,3-22H2,1-2H3,(H,33,41) |
| InChIKey | VFTATNJJNNDELM-UHFFFAOYNA-N |
| Mol Weight | 621.9 g/mol |
| Molecular Formula | C32H63NO10 |
| Exact Mass | 621.445197 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CjCbEP24oWS |
|---|---|
| Name | HexCer 8:0;3O/18:0;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 621.445197223 u |
| Formula | C32H63NO10 |
| InChI | InChI=1S/C32H63NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25(36)31(41)33-23(27(37)24(35)19-6-4-2)22-42-32-30(40)29(39)28(38)26(21-34)43-32/h23-30,32,34-40H,3-22H2,1-2H3,(H,33,41) |
| InChIKey | VFTATNJJNNDELM-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |