| SpectraBase Compound ID | 8zhH6cJeay4 |
|---|---|
| InChI | InChI=1S/C48H89N2O7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-36-40-47(51)49-45(43-56-58(53,54)55-42-41-50(3,4)5)46(57-48(52)44-37-33-32-34-38-44)39-35-30-28-26-24-22-19-17-15-13-11-9-7-2/h32-34,37-38,45-46H,6-31,35-36,39-43H2,1-5H3,(H-,49,51,53,54) |
| InChIKey | AWCAGMNWDJNCPR-UHFFFAOYSA-N |
| Mol Weight | 837.2 g/mol |
| Molecular Formula | C48H89N2O7P |
| Exact Mass | 836.64074 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Cqp6KG5Ut7a |
|---|---|
| Name | 3-Benzoyl-2-stearoyl-rac-sfinganin-1-phosphocholine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 836.640740205 u |
| Formula | C48H89N2O7P |
| InChI | InChI=1S/C48H89N2O7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-36-40-47(51)49-45(43-56-58(53,54)55-42-41-50(3,4)5)46(57-48(52)44-37-33-32-34-38-44)39-35-30-28-26-24-22-19-17-15-13-11-9-7-2/h32-34,37-38,45-46H,6-31,35-36,39-43H2,1-5H3,(H-,49,51,53,54) |
| InChIKey | AWCAGMNWDJNCPR-UHFFFAOYSA-N |
| Molecular Weight | 837.221 g/mol |
| SMILES | N(C(COP([O-])(OCC[N+](C)(C)C)=O)C(OC(=O)c1ccccc1)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC |