| SpectraBase Compound ID | uyBHPkN6LI |
|---|---|
| InChI | InChI=1S/C30H34N4O8S4/c1-33(2)25-13-5-11-21-19(25)9-7-15-27(21)45(39,40)31-23(29(35)36)17-43-44-18-24(30(37)38)32-46(41,42)28-16-8-10-20-22(28)12-6-14-26(20)34(3)4/h5-16,23-24,31-32H,17-18H2,1-4H3,(H,35,36)(H,37,38) |
| InChIKey | MGNAZESEUVNMRR-UHFFFAOYSA-N |
| Mol Weight | 706.9 g/mol |
| Molecular Formula | C30H34N4O8S4 |
| Exact Mass | 706.125949 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | E0kWZWzWIZp |
|---|---|
| Name | N,N'-Didansyl-L-cystin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 706.125948759 u |
| Formula | C30H34N4O8S4 |
| InChI | InChI=1S/C30H34N4O8S4/c1-33(2)25-13-5-11-21-19(25)9-7-15-27(21)45(39,40)31-23(29(35)36)17-43-44-18-24(30(37)38)32-46(41,42)28-16-8-10-20-22(28)12-6-14-26(20)34(3)4/h5-16,23-24,31-32H,17-18H2,1-4H3,(H,35,36)(H,37,38) |
| InChIKey | MGNAZESEUVNMRR-UHFFFAOYSA-N |
| Molecular Weight | 706.862 g/mol |
| SMILES | C1(=CC=CC2=C1C=CC=C2S(=O)(=O)NC(C(=O)O)CSSCC(C(O)=O)NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)N(C)C |