| SpectraBase Compound ID | IIShvkWFdd7 |
|---|---|
| InChI | InChI=1S/C18H20N4O4S/c1-21(2)16-7-3-6-14-13(16)5-4-8-17(14)27(25,26)22-10-12(20-11-22)9-15(19)18(23)24/h3-8,10-11,15H,9,19H2,1-2H3,(H,23,24)/t15-/m0/s1 |
| InChIKey | OCXXELYEBVQGHZ-HNNXBMFYSA-N |
| Mol Weight | 388.44 g/mol |
| Molecular Formula | C18H20N4O4S |
| Exact Mass | 388.120526 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D6AtHIWFWS1 |
|---|---|
| Name | Dansyl-L-histidine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 388.120526310 u |
| Formula | C18H20N4O4S |
| InChI | InChI=1S/C18H20N4O4S/c1-21(2)16-7-3-6-14-13(16)5-4-8-17(14)27(25,26)22-10-12(20-11-22)9-15(19)18(23)24/h3-8,10-11,15H,9,19H2,1-2H3,(H,23,24)/t15-/m0/s1 |
| InChIKey | OCXXELYEBVQGHZ-HNNXBMFYSA-N |
| Molecular Weight | 388.442 g/mol |
| SMILES | C1(=CC=CC2=C1C=CC=C2S(=O)(=O)N1C=NC(C[C@](N)(C(O)=O)[H])=C1)N(C)C |