CID 11483970

Lt175

Structural Information

Molecular Formula

C₂₁H₁₈O₃

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)OC2=CC=C(C=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1

InChIKey

TZTPJJNNACUQQR-FQEVSTJZSA-N

Compound name

(2S)-3-phenyl-2-(4-phenylphenoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 9
Patents: 318.12558 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.13286	175.4
[M+Na]+	341.11480	180.0
[M-H]-	317.11830	183.1
[M+NH4]+	336.15940	187.7
[M+K]+	357.08874	175.3
[M+H-H2O]+	301.12284	166.0
[M+HCOO]-	363.12378	195.8
[M+CH3COO]-	377.13943	204.7
[M+Na-2H]-	339.10025	178.4
[M]+	318.12503	174.8
[M]-	318.12613	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe