CID 13153062

88221-81-2

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]+ 325.179826 177.9
[M+Na]+ 347.161768 178.8
[M-H]- 323.165274 183.1
[M+NH4]+ 342.206373 189.0
[M+K]+ 363.135708 174.4
[M+H-H2O]+ 307.169810 169.2
[M+HCOO]- 369.170751 191.6
[M+CH3COO]- 383.186401 204.3
[M+Na-2H]- 345.147216 176.6
[M]+ 324.17200142 170.8
[M]- 324.17309858 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.