![N-(1-(8-Nitropyrenesulfonyl)]-L-alanine-L-tryptophan ethyl ester](/api/spectrum/8nVf2izr86C/structure.png?h=300&w=458 "N-(1-(8-Nitropyrenesulfonyl)]-L-alanine-L-tryptophan ethyl ester")
| SpectraBase Compound ID | 5GfYEFlCSjR |
|---|---|
| InChI | InChI=1S/C32H28N4O7S/c1-3-43-32(38)26(16-21-17-33-25-7-5-4-6-22(21)25)34-31(37)18(2)35-44(41,42)28-15-11-20-9-8-19-10-14-27(36(39)40)23-12-13-24(28)30(20)29(19)23/h4-15,17-18,26,33,35H,3,16H2,1-2H3,(H,34,37)/t18-,26+/m0/s1 |
| InChIKey | PPKRCPXMGJGNEM-HFJWLAOPSA-N |
| Mol Weight | 612.7 g/mol |
| Molecular Formula | C32H28N4O7S |
| Exact Mass | 612.16787 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8nVf2izr86C |
|---|---|
| Name | N-(1-(8-Nitropyrenesulfonyl)]-L-alanine-L-tryptophan ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 612.167870425 u |
| Formula | C32H28N4O7S |
| InChI | InChI=1S/C32H28N4O7S/c1-3-43-32(38)26(16-21-17-33-25-7-5-4-6-22(21)25)34-31(37)18(2)35-44(41,42)28-15-11-20-9-8-19-10-14-27(36(39)40)23-12-13-24(28)30(20)29(19)23/h4-15,17-18,26,33,35H,3,16H2,1-2H3,(H,34,37)/t18-,26+/m0/s1 |
| InChIKey | PPKRCPXMGJGNEM-HFJWLAOPSA-N |
| Molecular Weight | 612.657 g/mol |
| SMILES | C=1(S(N[C@](C(N[C@@](C(=O)OCC)(CC2=CNC3=C2C=CC=C3)[H])=O)(C)[H])(=O)=O)C=2C3=C4C(=CC=C(N(=O)=O)C4=CC2)C=CC3=CC1 |