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(2S)-2-(3,4-dimethoxyphenyl)-3-phenyl-propanoic acid

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

(2S)-2-(3,4-dimethoxyphenyl)-3-phenyl-propanoic acid
SpectraBase Compound ID 44a8OnHXKB1
InChI InChI=1S/C17H18O4/c1-20-15-9-8-13(11-16(15)21-2)14(17(18)19)10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKey QLHOKKJGONGTKA-AWEZNQCLSA-N
Mol Weight 286.33 g/mol
Molecular Formula C17H18O4
Exact Mass 286.120509 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID eFNMH4uv9N
Name (2S)-2-(3,4-Dimethoxyphenyl)-3-phenyl-propanoic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 286.120509056 u
Formula C17H18O4
InChI InChI=1S/C17H18O4/c1-20-15-9-8-13(11-16(15)21-2)14(17(18)19)10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKey QLHOKKJGONGTKA-AWEZNQCLSA-N
SMILES C1([C@@](C(=O)O)(CC2=CC=CC=C2)[H])=CC(OC)=C(C=C1)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.867014