| SpectraBase Compound ID | J6DYfBS270D |
|---|---|
| InChI | InChI=1S/C21H33NO3/c1-4-6-8-9-10-16-25-21(24)17(3)22-20(23)19-14-12-18(13-15-19)11-7-5-2/h12-15,17H,4-11,16H2,1-3H3,(H,22,23) |
| InChIKey | XIOPRJQIZWFING-UHFFFAOYSA-N |
| Mol Weight | 347.5 g/mol |
| Molecular Formula | C21H33NO3 |
| Exact Mass | 347.246044 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4ivxOky8E71 |
|---|---|
| Name | D-Alanine, N-(4-butylbenzoyl)-, heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 347.246043924 u |
| Formula | C21H33NO3 |
| InChI | InChI=1S/C21H33NO3/c1-4-6-8-9-10-16-25-21(24)17(3)22-20(23)19-14-12-18(13-15-19)11-7-5-2/h12-15,17H,4-11,16H2,1-3H3,(H,22,23) |
| InChIKey | XIOPRJQIZWFING-UHFFFAOYSA-N |
| Molecular Weight | 347.499 g/mol |
| SMILES | C(NC(=O)C1=CC=C(CCCC)C=C1)(C(OCCCCCCC)=O)C |