| SpectraBase Compound ID | Cb8b3cJCI99 |
|---|---|
| InChI | InChI=1S/C51H92N3O6P.C7H8O3S/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-36-41-50(55)53-48(46-59-61(57-44-37-42-52)58-45-43-54(3,4)5)49(60-51(56)47-38-33-32-34-39-47)40-35-30-28-26-24-22-19-17-15-13-11-9-7-2;1-6-2-4-7(5-3-6)11(8,9)10/h32-34,38-39,48-49H,6-31,35-37,40-41,43-46H2,1-5H3;2-5H,1H3,(H,8,9,10) |
| InChIKey | BXGMLYFAKBRPNW-UHFFFAOYSA-N |
| Mol Weight | 1046.5 g/mol |
| Molecular Formula | C58H100N3O9PS |
| Exact Mass | 1045.69179 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EAHuLFEY1kw |
|---|---|
| Name | o-(3-Benzoyl-2-stearoyl-rac-sfinganin-1-yl)-o-(2-cyanoethyl)-o-(2-trimethylammonioethyl)phosphite tosylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1045.691789975 u |
| Formula | C58H100N3O9PS |
| InChI | InChI=1S/C51H92N3O6P.C7H8O3S/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-36-41-50(55)53-48(46-59-61(57-44-37-42-52)58-45-43-54(3,4)5)49(60-51(56)47-38-33-32-34-39-47)40-35-30-28-26-24-22-19-17-15-13-11-9-7-2;1-6-2-4-7(5-3-6)11(8,9)10/h32-34,38-39,48-49H,6-31,35-37,40-41,43-46H2,1-5H3;2-5H,1H3,(H,8,9,10) |
| InChIKey | BXGMLYFAKBRPNW-UHFFFAOYSA-N |
| Molecular Weight | 1046.484 g/mol |
| SMILES | c1(ccc(cc1)S(=O)([O-])=O)C.N(C(COP(OCCC#N)OCC[N+](C)(C)C)C(OC(=O)c1ccccc1)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC |