CID 13153065

88221-89-0

Structural Information

Molecular Formula
C22H26O3
SMILES
CC1=CC=C(C=C1)[C@H]([C@@H](C2=CC=C(C=C2)C3CCCCC3)C(=O)O)O
InChI
InChI=1S/C22H26O3/c1-15-7-9-19(10-8-15)21(23)20(22(24)25)18-13-11-17(12-14-18)16-5-3-2-4-6-16/h7-14,16,20-21,23H,2-6H2,1H3,(H,24,25)/t20-,21-/m1/s1
InChIKey
BMERQOULNHZHJT-NHCUHLMSSA-N
Compound name
(2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1882 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.195476 182.2
[M+Na]+ 361.177418 183.5
[M-H]- 337.180924 187.6
[M+NH4]+ 356.222023 193.0
[M+K]+ 377.151358 179.0
[M+H-H2O]+ 321.185460 173.5
[M+HCOO]- 383.186401 195.5
[M+CH3COO]- 397.202051 208.4
[M+Na-2H]- 359.162866 179.6
[M]+ 338.18765142 175.8
[M]- 338.18874858 175.8
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.