![(-)-(1S,2R,3S)-[3-diphenylphosphinyl-6,6-dimethylbicyclo-[3.1.1]-heptane-2-yl]-methanaminium-4-methylbenzenesulfonate](/api/spectrum/13Bzr3SlC3m/structure.png?h=300&w=458 "(-)-(1S,2R,3S)-[3-diphenylphosphinyl-6,6-dimethylbicyclo-[3.1.1]-heptane-2-yl]-methanaminium-4-methylbenzenesulfonate")
| SpectraBase Compound ID | JH3Ad5ynCEF |
|---|---|
| InChI | InChI=1S/C22H28NOP.C7H8O3S/c1-22(2)16-13-20(22)19(15-23)21(14-16)25(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-6-2-4-7(5-3-6)11(8,9)10/h3-12,16,19-21H,13-15,23H2,1-2H3;2-5H,1H3,(H,8,9,10)/t16-,19+,20+,21+;/m1./s1 |
| InChIKey | KVESYOOELHGWBS-NOMQNGFFSA-N |
| Mol Weight | 525.64 g/mol |
| Molecular Formula | C29H36NO4PS |
| Exact Mass | 525.210267 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 13Bzr3SlC3m |
|---|---|
| Name | (-)-(1S,2R,3S)-[3-diphenylphosphinyl-6,6-dimethylbicyclo-[3.1.1]-heptane-2-yl]-methanaminium-4-methylbenzenesulfonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 525.210266811 u |
| Formula | C29H36NO4PS |
| InChI | InChI=1S/C22H28NOP.C7H8O3S/c1-22(2)16-13-20(22)19(15-23)21(14-16)25(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-6-2-4-7(5-3-6)11(8,9)10/h3-12,16,19-21H,13-15,23H2,1-2H3;2-5H,1H3,(H,8,9,10)/t16-,19+,20+,21+;/m1./s1 |
| InChIKey | KVESYOOELHGWBS-NOMQNGFFSA-N |
| Molecular Weight | 525.644 g/mol |
| SMILES | C1(S([O-])(=O)=O)=CC=C(C=C1)C.[C@]1(P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)([C@]([C@]2(C([C@@](C1)(C2)[H])(C)C)[H])(C[NH3+])[H])[H] |