| SpectraBase Compound ID | 8JzayQ9MQ4d |
|---|---|
| InChI | InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1 |
| InChIKey | RTYJTGSCYUUYAL-YCAHSCEMSA-L |
| Mol Weight | 422.36 g/mol |
| Molecular Formula | C17H16N2Na2O6S |
| Exact Mass | 422.052446 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | F6KF1ydKGJu |
|---|---|
| Name | Carbenicillin disodium in kbr |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 422.052445971 u |
| Formula | C17H16N2Na2O6S |
| InChI | InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1 |
| InChIKey | RTYJTGSCYUUYAL-YCAHSCEMSA-L |
| Molecular Weight | 422.363 g/mol |
| SMILES | N(C(C(C1=CC=CC=C1)C(=O)O[Na])=O)[C@]1([C@]2(SC([C@@](N2C1=O)(C(=O)O[Na])[H])(C)C)[H])[H] |
| Spectrum/Structure Validation Score (Raman) | 0.865241 |