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
1
Annotation Hits

13
References

9
Patents

318.12558 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13286 176.3
[M+Na]+ 341.11480 191.6
[M+NH4]+ 336.15940 184.4
[M+K]+ 357.08874 183.2
[M-H]- 317.11830 182.5
[M+Na-2H]- 339.10025 187.4
[M]+ 318.12503 180.4
[M]- 318.12613 180.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe