PubChemLite - Carfloglitazar (C36H29FN2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3N2CCOC4=CC=C(C=C4)CC(C(=O)O)NC5=CC=CC=C5C(=O)C6=CC=C(C=C6)F

InChI

InChI=1S/C36H29FN2O4/c37-26-17-15-25(16-18-26)35(40)30-9-1-4-10-31(30)38-32(36(41)42)23-24-13-19-27(20-14-24)43-22-21-39-33-11-5-2-7-28(33)29-8-3-6-12-34(29)39/h1-20,32,38H,21-23H2,(H,41,42)

InChIKey

QNLWMPLUWMWDMQ-UHFFFAOYSA-N

Compound name

3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoic 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]+	573.21838	238.6
[M+Na]+	595.20032	242.0
[M-H]-	571.20382	248.3
[M+NH4]+	590.24492	241.5
[M+K]+	611.17426	234.7
[M+H-H2O]+	555.20836	224.6
[M+HCOO]-	617.20930	253.3
[M+CH3COO]-	631.22495	243.2
[M+Na-2H]-	593.18577	236.6
[M]+	572.21055	239.8
[M]-	572.21165	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.21838

238.6

[M+Na]+

595.20032

242.0

[M-H]-

571.20382

248.3

[M+NH4]+

590.24492

241.5

[M+K]+

611.17426

234.7

[M+H-H2O]+

555.20836

224.6

[M+HCOO]-

617.20930

253.3

[M+CH3COO]-

631.22495

243.2

[M+Na-2H]-

593.18577

236.6

[M]+

572.21055

239.8

[M]-

572.21165

239.8

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

Carfloglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe