| SpectraBase Compound ID | 3WWhRuJiPS4 |
|---|---|
| InChI | InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 |
| InChIKey | SJRXVLUZMMDCNG-KKPQBLLMSA-N |
| Mol Weight | 480.38 g/mol |
| Molecular Formula | C21H20O13 |
| Exact Mass | 480.090391 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 2xQTDGRc99T |
|---|---|
| Name | Gossypin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 480.090390691 u |
| Formula | C21H20O13 |
| InChI | InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 |
| InChIKey | SJRXVLUZMMDCNG-KKPQBLLMSA-N |
| Molecular Weight | 480.378 g/mol |
| SMILES | OC1=C(C=CC(C=2OC=3C(O[C@@]4(O[C@@]([C@]([C@@]([C@]4(O)[H])(O)[H])(O)[H])(CO)[H])[H])=C(C=C(C3C(C2O)=O)O)O)=C1)O |
| Spectrum/Structure Validation Score (Raman) | 0.901102 |