| SpectraBase Compound ID | 2mxlil4jUFO |
|---|---|
| InChI | InChI=1S/C36H45NO4/c1-27(38)40-34(29-18-20-30(21-19-29)35(3,4)5)17-12-24-37-25-22-33(23-26-37)36(41-28(2)39,31-13-8-6-9-14-31)32-15-10-7-11-16-32/h6-11,13-16,18-21,33-34H,12,17,22-26H2,1-5H3 |
| InChIKey | OZHYHWCPQHIWSV-UHFFFAOYSA-N |
| Mol Weight | 555.8 g/mol |
| Molecular Formula | C36H45NO4 |
| Exact Mass | 555.334859 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3QDNPUlvzj9 |
|---|---|
| Name | Terfenadine 2ac |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 555.334858929 u |
| Formula | C36H45NO4 |
| InChI | InChI=1S/C36H45NO4/c1-27(38)40-34(29-18-20-30(21-19-29)35(3,4)5)17-12-24-37-25-22-33(23-26-37)36(41-28(2)39,31-13-8-6-9-14-31)32-15-10-7-11-16-32/h6-11,13-16,18-21,33-34H,12,17,22-26H2,1-5H3 |
| InChIKey | OZHYHWCPQHIWSV-UHFFFAOYSA-N |
| Molecular Weight | 555.759 g/mol |
| SMILES | C(C1CCN(CC1)CCCC(C1=CC=C(C(C)(C)C)C=C1)OC(=O)C)(C1=CC=CC=C1)(C=1C=CC=CC1)OC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.87946 |