CID 13396589

(+-)-3-(p-cyclohexylphenyl)-3-(m-methoxyphenyl)hydracrylic acid

Structural Information

Molecular Formula
C22H26O4
SMILES
COC1=CC=CC(=C1)C(CC(=O)O)(C2=CC=C(C=C2)C3CCCCC3)O
InChI
InChI=1S/C22H26O4/c1-26-20-9-5-8-19(14-20)22(25,15-21(23)24)18-12-10-17(11-13-18)16-6-3-2-4-7-16/h5,8-14,16,25H,2-4,6-7,15H2,1H3,(H,23,24)
InChIKey
MVSQJVYUCVFVQR-UHFFFAOYSA-N
Compound name
3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1831 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 185.0
[M+Na]+ 377.17232 187.1
[M-H]- 353.17582 190.6
[M+NH4]+ 372.21692 195.3
[M+K]+ 393.14626 182.8
[M+H-H2O]+ 337.18036 176.3
[M+HCOO]- 399.18130 198.9
[M+CH3COO]- 413.19695 209.2
[M+Na-2H]- 375.15777 185.8
[M]+ 354.18255 180.8
[M]- 354.18365 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.