CID 3069705

(-)-alpha-(1-hydroxycyclohexyl)-(1,1'-biphenyl)-4-acetic acid

Structural Information

Molecular Formula
C20H22O3
SMILES
C1CCC(CC1)(C(C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C20H22O3/c21-19(22)18(20(23)13-5-2-6-14-20)17-11-9-16(10-12-17)15-7-3-1-4-8-15/h1,3-4,7-12,18,23H,2,5-6,13-14H2,(H,21,22)
InChIKey
XYRCRRIFXONMTB-UHFFFAOYSA-N
Compound name
2-(1-hydroxycyclohexyl)-2-(4-phenylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

310.1569 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16418 175.4
[M+Na]+ 333.14612 178.1
[M-H]- 309.14962 181.2
[M+NH4]+ 328.19072 189.3
[M+K]+ 349.12006 173.7
[M+H-H2O]+ 293.15416 167.2
[M+HCOO]- 355.15510 190.5
[M+CH3COO]- 369.17075 199.9
[M+Na-2H]- 331.13157 176.7
[M]+ 310.15635 168.9
[M]- 310.15745 168.9
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

patents stripe