![Methyl 4-((2-acetamido-3-(benzo[D][1,3]dioxol-5-yl)propanamido)methyl)cyclohexane-1-carboxylate](/api/spectrum/622EjVgx0Xm/structure.png?h=300&w=458 "Methyl 4-((2-acetamido-3-(benzo[D][1,3]dioxol-5-yl)propanamido)methyl)cyclohexane-1-carboxylate")
| SpectraBase Compound ID | 4mD16mlwe6u |
|---|---|
| InChI | InChI=1S/C21H28N2O6/c1-13(24)23-17(9-15-5-8-18-19(10-15)29-12-28-18)20(25)22-11-14-3-6-16(7-4-14)21(26)27-2/h5,8,10,14,16-17H,3-4,6-7,9,11-12H2,1-2H3,(H,22,25)(H,23,24) |
| InChIKey | ANWHNYFYUQNRSH-UHFFFAOYSA-N |
| Mol Weight | 404.46 g/mol |
| Molecular Formula | C21H28N2O6 |
| Exact Mass | 404.194737 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 622EjVgx0Xm |
|---|---|
| Name | Methyl 4-((2-acetamido-3-(benzo[D][1,3]dioxol-5-yl)propanamido)methyl)cyclohexane-1-carboxylate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.194736624 u |
| Formula | C21H28N2O6 |
| InChI | InChI=1S/C21H28N2O6/c1-13(24)23-17(9-15-5-8-18-19(10-15)29-12-28-18)20(25)22-11-14-3-6-16(7-4-14)21(26)27-2/h5,8,10,14,16-17H,3-4,6-7,9,11-12H2,1-2H3,(H,22,25)(H,23,24) |
| InChIKey | ANWHNYFYUQNRSH-UHFFFAOYSA-N |
| Molecular Weight | 404.463 g/mol |
| SMILES | C1(CCC(CC1)CNC(C(CC1=CC=C2OCOC2=C1)NC(C)=O)=O)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.837915 |