CID 13153059

(r*,s*)-(-)-4-cyclohexyl-alpha-(1-hydroxyethyl)benzeneacetic acid

Structural Information

Molecular Formula
C16H22O3
SMILES
C[C@@H]([C@@H](C1=CC=C(C=C1)C2CCCCC2)C(=O)O)O
InChI
InChI=1S/C16H22O3/c1-11(17)15(16(18)19)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-12,15,17H,2-6H2,1H3,(H,18,19)/t11-,15-/m0/s1
InChIKey
LNDKEFFVJSOTLX-NHYWBVRUSA-N
Compound name
(2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1569 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.16418 162.6
[M+Na]+ 285.14612 164.5
[M-H]- 261.14962 165.2
[M+NH4]+ 280.19072 177.0
[M+K]+ 301.12006 161.7
[M+H-H2O]+ 245.15416 155.7
[M+HCOO]- 307.15510 176.7
[M+CH3COO]- 321.17075 193.2
[M+Na-2H]- 283.13157 161.3
[M]+ 262.15635 156.5
[M]- 262.15745 156.5
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.