| SpectraBase Compound ID | 4l4F2X83iEu |
|---|---|
| InChI | InChI=1S/C16H19N3O4S.3O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);;;/t9-,10-,11+,14-;;;/m1.../s1 |
| InChIKey | AAFRVVLHPDXZSV-CWLIKTDRSA-N |
| Mol Weight | 397.402 g/mol |
| Molecular Formula | C16H19N3O7S |
| Exact Mass | 397.094371 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | Je0m4XNRLtf |
|---|---|
| Name | Ampicillin trihydrate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 397.094371131 u |
| Formula | C16H19N3O7S |
| InChI | InChI=1S/C16H19N3O4S.3O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);;;/t9-,10-,11+,14-;;;/m1.../s1 |
| InChIKey | AAFRVVLHPDXZSV-CWLIKTDRSA-N |
| Molecular Weight | 397.402 g/mol |
| Nominal Mass | 397 u |
| SMILES | [O].[C@@]12(N([C@](C(S2)(C)C)(C(=O)O)[H])C([C@]1(NC([C@@](C1=CC=CC=C1)(N)[H])=O)[H])=O)[H].[O].[O] |
| Spectrum/Structure Validation Score (Raman) | 0.985461 |