| SpectraBase Compound ID | A6vGlrBOmnk |
|---|---|
| InChI | InChI=1S/C27H31NO4/c29-25(30)13-24(22-6-8-23(9-7-22)32-17-18-4-2-1-3-5-18)28-26(31)27-14-19-10-20(15-27)12-21(11-19)16-27/h1-9,19-21,24H,10-17H2,(H,28,31)(H,29,30)/t19-,20+,21-,24?,27- |
| InChIKey | LXCIGJBTZFOJQN-WMTMAJDGSA-N |
| Mol Weight | 433.55 g/mol |
| Molecular Formula | C27H31NO4 |
| Exact Mass | 433.225308 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CPNMTtFP2CC |
|---|---|
| Name | 3-(1-Adamantylcarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 433.225308478 u |
| Formula | C27H31NO4 |
| InChI | InChI=1S/C27H31NO4/c29-25(30)13-24(22-6-8-23(9-7-22)32-17-18-4-2-1-3-5-18)28-26(31)27-14-19-10-20(15-27)12-21(11-19)16-27/h1-9,19-21,24H,10-17H2,(H,28,31)(H,29,30)/t19-,20+,21-,24?,27- |
| InChIKey | LXCIGJBTZFOJQN-WMTMAJDGSA-N |
| Molecular Weight | 433.548 g/mol |
| SMILES | C=1C=C(C=CC1)COC=1C=CC(=CC1)C(CC(O)=O)NC(C12C[C@]3(C[C@](C[C@](C3)(C1)[H])(C2)[H])[H])=O |