CID 13153062

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

Structural Information

Molecular Formula
C21H24O3
SMILES
C1CCC(CC1)C2=CC=C(C=C2)[C@H]([C@@H](C3=CC=CC=C3)O)C(=O)O
InChI
InChI=1S/C21H24O3/c22-20(18-9-5-2-6-10-18)19(21(23)24)17-13-11-16(12-14-17)15-7-3-1-4-8-15/h2,5-6,9-15,19-20,22H,1,3-4,7-8H2,(H,23,24)/t19-,20-/m1/s1
InChIKey
HUVZVHSLWSFPAU-WOJBJXKFSA-N
Compound name
(2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.17255 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17983 177.9
[M+Na]+ 347.16177 178.8
[M-H]- 323.16527 183.1
[M+NH4]+ 342.20637 189.0
[M+K]+ 363.13571 174.4
[M+H-H2O]+ 307.16981 169.2
[M+HCOO]- 369.17075 191.6
[M+CH3COO]- 383.18640 204.3
[M+Na-2H]- 345.14722 176.6
[M]+ 324.17200 170.8
[M]- 324.17310 170.8
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.