PubChemLite - Binifibrate (C25H23ClN2O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)OC(COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2)OC3=CC=C(C=C3)Cl

InChI

InChI=1S/C25H23ClN2O7/c1-25(2,35-20-9-7-19(26)8-10-20)24(31)34-21(15-32-22(29)17-5-3-11-27-13-17)16-33-23(30)18-6-4-12-28-14-18/h3-14,21H,15-16H2,1-2H3

InChIKey

BFYRHDVAEJIBON-UHFFFAOYSA-N

Compound name

[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate

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]+	499.12668	210.7
[M+Na]+	521.10862	222.9
[M+NH4]+	516.15322	213.7
[M+K]+	537.08256	218.5
[M-H]-	497.11212	212.3
[M+Na-2H]-	519.09407	218.3
[M]+	498.11885	212.9
[M]-	498.11995	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.12668

210.7

[M+Na]+

521.10862

222.9

[M+NH4]+

516.15322

213.7

[M+K]+

537.08256

218.5

[M-H]-

497.11212

212.3

[M+Na-2H]-

519.09407

218.3

[M]+

498.11885

212.9

[M]-

498.11995

212.9

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

Binifibrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe