CID 13153065

Benzenepropanoic acid, alpha-(4-cyclohexylphenyl)-beta-hydroxy-4-methyl-, (r*,r*)-(-)-

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]+ 339.19548 182.2
[M+Na]+ 361.17742 183.5
[M-H]- 337.18092 187.6
[M+NH4]+ 356.22202 193.0
[M+K]+ 377.15136 179.0
[M+H-H2O]+ 321.18546 173.5
[M+HCOO]- 383.18640 195.5
[M+CH3COO]- 397.20205 208.4
[M+Na-2H]- 359.16287 179.6
[M]+ 338.18765 175.8
[M]- 338.18875 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.