| SpectraBase Compound ID | GT6YyombJo2 |
|---|---|
| InChI | InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) |
| InChIKey | JOATXPAWOHTVSZ-UHFFFAOYSA-N |
| Mol Weight | 379.5 g/mol |
| Molecular Formula | C20H33N3O4 |
| Exact Mass | 379.247107 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AqVXTzPm6zs |
|---|---|
| Name | Celiprolol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 379.247106551 u |
| Formula | C20H33N3O4 |
| InChI | InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) |
| InChIKey | JOATXPAWOHTVSZ-UHFFFAOYSA-N |
| Molecular Weight | 379.501 g/mol |
| SMILES | OC(CNC(C)(C)C)COc1ccc(NC(=O)N(CC)CC)cc1C(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.885909 |