| SpectraBase Spectrum ID |
LadHOestQPk |
| Name |
1-Phenanthrenecarboxylic acid, 1,2,3,4,4A,4B,5,6,10,10A-decahydro-1,4A-dimethyl-7-(1-methylethenyl)-, methyl ester, [1R-(1.alpha.,4A.beta.,4B.alpha.,10A.alpha.)]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
314.224580204 u |
| Formula |
C21H30O2 |
| InChI |
InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13,17-18H,1,6-7,9-12H2,2-5H3 |
| InChIKey |
VFWGUFBDEBVPBM-UHFFFAOYSA-N |
| Molecular Weight |
314.469 g/mol |
| SMILES |
CC12C(C(C(OC)=O)(C)CCC2)CC=C2C1CCC(=C2)C(C)=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.90041 |
