| SpectraBase Compound ID | CfHAdIiuZ9u |
|---|---|
| InChI | InChI=1S/C31H38N2O2/c1-31(2,34)26-14-15-27(35-3)25(20-26)21-32-29-24-16-18-33(19-17-24)30(29)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,24,28-30,32,34H,16-19,21H2,1-3H3/t29-,30+/m1/s1 |
| InChIKey | FBOIFJGFNUAMIT-IHLOFXLRSA-N |
| Mol Weight | 470.7 g/mol |
| Molecular Formula | C31H38N2O2 |
| Exact Mass | 470.293328 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | I3ckXBkptmK |
|---|---|
| Name | Ezlopitant , hydroxy- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 470.293328470 u |
| Formula | C31H38N2O2 |
| InChI | InChI=1S/C31H38N2O2/c1-31(2,34)26-14-15-27(35-3)25(20-26)21-32-29-24-16-18-33(19-17-24)30(29)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,24,28-30,32,34H,16-19,21H2,1-3H3/t29-,30+/m1/s1 |
| InChIKey | FBOIFJGFNUAMIT-IHLOFXLRSA-N |
| Molecular Weight | 470.657 g/mol |
| SMILES | C1CC2[C@]([C@@](N1CC2)(C(C1=CC=CC=C1)C1=CC=CC=C1)[H])(NCC1=CC(=CC=C1OC)C(C)(C)O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.896874 |