| SpectraBase Compound ID | E6HEthOfTwq |
|---|---|
| InChI | InChI=1S/C21H24N2O8S2/c1-14-3-7-17(8-4-14)32(27,28)23-13-16(11-19(23)21(26)22-12-20(24)25)31-33(29,30)18-9-5-15(2)6-10-18/h3-10,16,19H,11-13H2,1-2H3,(H,22,26)(H,24,25)/t16?,19-/m0/s1 |
| InChIKey | XFIPAAFFSBRGBB-CVMIBEPCSA-N |
| Mol Weight | 496.55 g/mol |
| Molecular Formula | C21H24N2O8S2 |
| Exact Mass | 496.097408 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1d3juSrH7Nt |
|---|---|
| Name | N,o-bis(Toluenesulfonyl)-4-hydroxy-L-prolylglycine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 496.097408081 u |
| Formula | C21H24N2O8S2 |
| InChI | InChI=1S/C21H24N2O8S2/c1-14-3-7-17(8-4-14)32(27,28)23-13-16(11-19(23)21(26)22-12-20(24)25)31-33(29,30)18-9-5-15(2)6-10-18/h3-10,16,19H,11-13H2,1-2H3,(H,22,26)(H,24,25)/t16?,19-/m0/s1 |
| InChIKey | XFIPAAFFSBRGBB-CVMIBEPCSA-N |
| Molecular Weight | 496.549 g/mol |
| SMILES | C1N([C@@](CC1OS(=O)(=O)C1=CC=C(C)C=C1)(C(NCC(O)=O)=O)[H])S(=O)(=O)C1=CC=C(C=C1)C |