CID 13153068

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

Structural Information

Molecular Formula
C21H23ClO3
SMILES
C1CCC(CC1)C2=CC=C(C=C2)[C@H]([C@@H](C3=CC=C(C=C3)Cl)O)C(=O)O
InChI
InChI=1S/C21H23ClO3/c22-18-12-10-17(11-13-18)20(23)19(21(24)25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-14,19-20,23H,1-5H2,(H,24,25)/t19-,20-/m1/s1
InChIKey
QAXONGQGXLCWNL-WOJBJXKFSA-N
Compound name
(2R,3S)-3-(4-chlorophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.13358 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14086 183.2
[M+Na]+ 381.12280 185.9
[M-H]- 357.12630 188.7
[M+NH4]+ 376.16740 194.2
[M+K]+ 397.09674 179.9
[M+H-H2O]+ 341.13084 175.5
[M+HCOO]- 403.13178 192.5
[M+CH3COO]- 417.14743 209.1
[M+Na-2H]- 379.10825 180.9
[M]+ 358.13303 179.1
[M]- 358.13413 179.1
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.