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]+	499.126676	210.8
[M+Na]+	521.108618	214.1
[M-H]-	497.112124	217.0
[M+NH4]+	516.153223	214.1
[M+K]+	537.082558	211.6
[M+H-H2O]+	481.116660	199.3
[M+HCOO]-	543.117601	221.8
[M+CH3COO]-	557.133251	234.3
[M+Na-2H]-	519.094066	212.3
[M]+	498.11885142	219.1
[M]-	498.11994858	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.126676

210.8

[M+Na]+

521.108618

214.1

[M-H]-

497.112124

217.0

[M+NH4]+

516.153223

214.1

[M+K]+

537.082558

211.6

[M+H-H2O]+

481.116660

199.3

[M+HCOO]-

543.117601

221.8

[M+CH3COO]-

557.133251

234.3

[M+Na-2H]-

519.094066

212.3

[M]+

498.11885142

219.1

[M]-

498.11994858

219.1

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