PubChemLite - Schembl13904797 (C40H35FN4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)C(=O)N7CCCC7)C8=CC=C(C=C8)F

InChI

InChI=1S/C40H35FN4O3/c41-30-14-8-25(9-15-30)32-16-10-28(39(46)44-20-4-5-21-44)23-33(32)35-18-11-26-22-27(12-17-34(26)42-35)38-43-36-24-29(40(47)48)13-19-37(36)45(38)31-6-2-1-3-7-31/h8-19,22-24,31H,1-7,20-21H2,(H,47,48)

InChIKey

XZNVLQZHZJWJRW-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic 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]+	639.27663	250.4
[M+Na]+	661.25857	252.9
[M-H]-	637.26207	262.0
[M+NH4]+	656.30317	248.1
[M+K]+	677.23251	243.2
[M+H-H2O]+	621.26661	234.0
[M+HCOO]-	683.26755	255.6
[M+CH3COO]-	697.28320	252.3
[M+Na-2H]-	659.24402	240.2
[M]+	638.26880	244.2
[M]-	638.26990	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.27663

250.4

[M+Na]+

661.25857

252.9

[M-H]-

637.26207

262.0

[M+NH4]+

656.30317

248.1

[M+K]+

677.23251

243.2

[M+H-H2O]+

621.26661

234.0

[M+HCOO]-

683.26755

255.6

[M+CH3COO]-

697.28320

252.3

[M+Na-2H]-

659.24402

240.2

[M]+

638.26880

244.2

[M]-

638.26990

244.2

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

Schembl13904797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe