| SpectraBase Spectrum ID |
EteYszoHfCE |
| Name |
1-(1-Adamantylmethyl)-4-(4-ethoxy-3-methoxy-phenyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
495.262087909 u |
| Formula |
C29H37NO6 |
| InChI |
InChI=1S/C29H37NO6/c1-5-36-24-7-6-21(11-25(24)33-2)26-22(27(31)34-3)15-30(16-23(26)28(32)35-4)17-29-12-18-8-19(13-29)10-20(9-18)14-29/h6-7,11,15-16,18-20,26H,5,8-10,12-14,17H2,1-4H3 |
| InChIKey |
GVQNBIKXPSLLCN-UHFFFAOYSA-N |
| Molecular Weight |
495.616 g/mol |
| SMILES |
C=1(C(C(C(=O)OC)=CN(C1)CC12CC3CC(C2)CC(C1)C3)C=1C=C(OC)C(=CC1)OCC)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.820376 |
