CID 2787

Clinofibrate

Structural Information

Molecular Formula
C28H36O6
SMILES
CCC(C)(C(=O)O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(C)(CC)C(=O)O
InChI
InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)
InChIKey
BMOVQUBVGICXQN-UHFFFAOYSA-N
Compound name
2-[4-[1-[4-(2-carboxybutan-2-yloxy)phenyl]cyclohexyl]phenoxy]-2-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

9588
Patents

468.2512 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.25848 211.8
[M+Na]+ 491.24042 220.4
[M+NH4]+ 486.28502 217.1
[M+K]+ 507.21436 214.6
[M-H]- 467.24392 213.6
[M+Na-2H]- 489.22587 218.3
[M]+ 468.25065 213.6
[M]- 468.25175 213.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe