CID 3069706

Brn 5585134

Structural Information

Molecular Formula
C21H24O3
SMILES
CC1CCC(CC1)(C(C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C21H24O3/c1-15-11-13-21(24,14-12-15)19(20(22)23)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,15,19,24H,11-14H2,1H3,(H,22,23)
InChIKey
BXFUVRWYFFKERN-UHFFFAOYSA-N
Compound name
2-(1-hydroxy-4-methylcyclohexyl)-2-(4-phenylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.17255 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17983 179.2
[M+Na]+ 347.16177 182.5
[M-H]- 323.16527 185.2
[M+NH4]+ 342.20637 192.9
[M+K]+ 363.13571 177.9
[M+H-H2O]+ 307.16981 171.1
[M+HCOO]- 369.17075 194.0
[M+CH3COO]- 383.18640 204.1
[M+Na-2H]- 345.14722 179.3
[M]+ 324.17200 173.5
[M]- 324.17310 173.5
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.