| SpectraBase Compound ID | J8upr6INdSz |
|---|---|
| InChI | InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1 |
| InChIKey | NGBKFLTYGSREKK-ANYOKISRSA-N |
| Mol Weight | 382.46 g/mol |
| Molecular Formula | C22H26N2O4 |
| Exact Mass | 382.189257 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FiEKhvZogvL |
|---|---|
| Name | Calpain inhibitor iii |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 382.189257321 u |
| Formula | C22H26N2O4 |
| InChI | InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1 |
| InChIKey | NGBKFLTYGSREKK-ANYOKISRSA-N |
| Molecular Weight | 382.460 g/mol |
| SMILES | C1=C(C=CC=C1)COC(N[C@](C(NC(CC1=CC=CC=C1)C=O)=O)(C(C)C)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.800556 |