| SpectraBase Compound ID | 6NCrF3r1x4T |
|---|---|
| InChI | InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1 |
| InChIKey | MQXQVCLAUDMCEF-CWLIKTDRSA-N |
| Mol Weight | 419.45 g/mol |
| Molecular Formula | C16H25N3O8S |
| Exact Mass | 419.136236 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | GxOiVRPNccm |
|---|---|
| Name | Amoxycillin trihydrate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 419.136235943 u |
| Formula | C16H25N3O8S |
| InChI | InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1 |
| InChIKey | MQXQVCLAUDMCEF-CWLIKTDRSA-N |
| Molecular Weight | 419.449 g/mol |
| SMILES | O.O.O.OC([C@]1(C(S[C@@]2([C@](NC([C@@](C3=CC=C(O)C=C3)(N)[H])=O)(C(N12)=O)[H])[H])(C)C)[H])=O |
| Spectrum/Structure Validation Score (Raman) | 0.984715 |