CID 13396588

(+-)-beta-(p-cyclohexylphenyl)-beta-(m-tolyl)hydracrylic acid

Structural Information

Molecular Formula
C22H26O3
SMILES
CC1=CC(=CC=C1)C(CC(=O)O)(C2=CC=C(C=C2)C3CCCCC3)O
InChI
InChI=1S/C22H26O3/c1-16-6-5-9-20(14-16)22(25,15-21(23)24)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h5-6,9-14,17,25H,2-4,7-8,15H2,1H3,(H,23,24)
InChIKey
PHOZVLLKQZEJEU-UHFFFAOYSA-N
Compound name
3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1882 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.19548 181.9
[M+Na]+ 361.17742 184.3
[M-H]- 337.18092 187.6
[M+NH4]+ 356.22202 193.1
[M+K]+ 377.15136 179.3
[M+H-H2O]+ 321.18546 173.5
[M+HCOO]- 383.18640 195.7
[M+CH3COO]- 397.20205 207.0
[M+Na-2H]- 359.16287 182.7
[M]+ 338.18765 176.4
[M]- 338.18875 176.4
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.