| SpectraBase Compound ID | Bg3ARtF5eCS |
|---|---|
| InChI | InChI=1S/C32H26N2O5S/c35-31(36)26(17-29(40)34-30-23-13-5-7-15-27(23)39-28-16-8-6-14-24(28)30)33-32(37)38-18-25-21-11-3-1-9-19(21)20-10-2-4-12-22(20)25/h1-16,25-26,30H,17-18H2,(H,33,37)(H,34,40)(H,35,36)/t26-/m0/s1 |
| InChIKey | SSTCTBZHVXROMK-SANMLTNESA-N |
| Mol Weight | 550.6 g/mol |
| Molecular Formula | C32H26N2O5S |
| Exact Mass | 550.156243 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2ZpxUbKzx3Z |
|---|---|
| Name | (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-sulfanylidene-4-(9H-xanthen-9-ylamino)butanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 550.156243114 u |
| Formula | C32H26N2O5S |
| InChI | InChI=1S/C32H26N2O5S/c35-31(36)26(17-29(40)34-30-23-13-5-7-15-27(23)39-28-16-8-6-14-24(28)30)33-32(37)38-18-25-21-11-3-1-9-19(21)20-10-2-4-12-22(20)25/h1-16,25-26,30H,17-18H2,(H,33,37)(H,34,40)(H,35,36)/t26-/m0/s1 |
| InChIKey | SSTCTBZHVXROMK-SANMLTNESA-N |
| Molecular Weight | 550.629 g/mol |
| SMILES | C1(C2=C(C=CC=C2)OC2=C1C=CC=C2)NC(C[C@](NC(OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)=O)(C(=O)O)[H])=S |