Clinofibrate (C28H36O6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	469.258476	213.5
[M+Na]+	491.240418	213.9
[M-H]-	467.243924	218.5
[M+NH4]+	486.285023	220.9
[M+K]+	507.214358	211.5
[M+H-H2O]+	451.248460	205.0
[M+HCOO]-	513.249401	223.3
[M+CH3COO]-	527.265051	231.3
[M+Na-2H]-	489.225866	213.6
[M]+	468.25065142	213.0
[M]-	468.25174858	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.258476

213.5

[M+Na]+

491.240418

213.9

[M-H]-

467.243924

218.5

[M+NH4]+

486.285023

220.9

[M+K]+

507.214358

211.5

[M+H-H2O]+

451.248460

205.0

[M+HCOO]-

513.249401

223.3

[M+CH3COO]-

527.265051

231.3

[M+Na-2H]-

489.225866

213.6

[M]+

468.25065142

213.0

[M]-

468.25174858

213.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Clinofibrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe