CID 13396589

95711-62-9

Structural Information

Molecular Formula
C22H26O4
SMILES
COC1=CC=CC(=C1)C(CC(=O)O)(C2=CC=C(C=C2)C3CCCCC3)O
InChI
InChI=1S/C22H26O4/c1-26-20-9-5-8-19(14-20)22(25,15-21(23)24)18-12-10-17(11-13-18)16-6-3-2-4-7-16/h5,8-14,16,25H,2-4,6-7,15H2,1H3,(H,23,24)
InChIKey
MVSQJVYUCVFVQR-UHFFFAOYSA-N
Compound name
3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1831 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.190376 185.0
[M+Na]+ 377.172318 187.1
[M-H]- 353.175824 190.6
[M+NH4]+ 372.216923 195.3
[M+K]+ 393.146258 182.8
[M+H-H2O]+ 337.180360 176.3
[M+HCOO]- 399.181301 198.9
[M+CH3COO]- 413.196951 209.2
[M+Na-2H]- 375.157766 185.8
[M]+ 354.18255142 180.8
[M]- 354.18364858 180.8
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.