CID 13153059

88221-69-6

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]+ 263.164176 162.6
[M+Na]+ 285.146118 164.5
[M-H]- 261.149624 165.2
[M+NH4]+ 280.190723 177.0
[M+K]+ 301.120058 161.7
[M+H-H2O]+ 245.154160 155.7
[M+HCOO]- 307.155101 176.7
[M+CH3COO]- 321.170751 193.2
[M+Na-2H]- 283.131566 161.3
[M]+ 262.15635142 156.5
[M]- 262.15744858 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.