| SpectraBase Compound ID | GGzsJFpoMMH |
|---|---|
| InChI | InChI=1S/C17H22N2O5S/c1-11(20)16(17(21)24-4)18-25(22,23)15-10-6-7-12-13(15)8-5-9-14(12)19(2)3/h5-11,16,18,20H,1-4H3 |
| InChIKey | ZRZIJLCXNBNOBH-UHFFFAOYSA-N |
| Mol Weight | 366.43 g/mol |
| Molecular Formula | C17H22N2O5S |
| Exact Mass | 366.124943 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I3k7aK29PNN |
|---|---|
| Name | N-Dansyl-methylthreonine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 366.124942985 u |
| Formula | C17H22N2O5S |
| InChI | InChI=1S/C17H22N2O5S/c1-11(20)16(17(21)24-4)18-25(22,23)15-10-6-7-12-13(15)8-5-9-14(12)19(2)3/h5-11,16,18,20H,1-4H3 |
| InChIKey | ZRZIJLCXNBNOBH-UHFFFAOYSA-N |
| Molecular Weight | 366.432 g/mol |
| SMILES | C(NS(C1=C2C(C(N(C)C)=CC=C2)=CC=C1)(=O)=O)(C(=O)OC)C(O)C |