| SpectraBase Compound ID | AxHtAsYjb9A |
|---|---|
| InChI | InChI=1S/C23H29N3O2/c1-4-5-12-26-13-8-9-18(26)16-25(2)23(27)21-14-17(15-24)19-10-6-7-11-20(19)22(21)28-3/h6-7,10-11,14,18H,4-5,8-9,12-13,16H2,1-3H3 |
| InChIKey | AKQTYIQEIOCFQR-UHFFFAOYSA-N |
| Mol Weight | 379.5 g/mol |
| Molecular Formula | C23H29N3O2 |
| Exact Mass | 379.225977 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GhoDaV1njlC |
|---|---|
| Name | Nafadotride, N-methyl |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 379.225977184 u |
| Formula | C23H29N3O2 |
| InChI | InChI=1S/C23H29N3O2/c1-4-5-12-26-13-8-9-18(26)16-25(2)23(27)21-14-17(15-24)19-10-6-7-11-20(19)22(21)28-3/h6-7,10-11,14,18H,4-5,8-9,12-13,16H2,1-3H3 |
| InChIKey | AKQTYIQEIOCFQR-UHFFFAOYSA-N |
| Molecular Weight | 379.504 g/mol |
| SMILES | C1(=C(C=C(C=2C1=CC=CC2)C#N)C(=O)N(CC1N(CCCC)CCC1)C)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.888128 |