PubChemLite - Schembl13904453 (C41H38N4O4)

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)OCC(=O)N7CCCC7)C8=CC=CC=C8

InChI

InChI=1S/C41H38N4O4/c46-39(44-21-7-8-22-44)26-49-32-16-17-33(27-9-3-1-4-10-27)34(25-32)36-19-13-28-23-29(14-18-35(28)42-36)40-43-37-24-30(41(47)48)15-20-38(37)45(40)31-11-5-2-6-12-31/h1,3-4,9-10,13-20,23-25,31H,2,5-8,11-12,21-22,26H2,(H,47,48)

InChIKey

YYJJWUYWDQINBS-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[5-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-phenylphenyl]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]+	651.29658	250.1
[M+Na]+	673.27852	250.6
[M-H]-	649.28202	262.3
[M+NH4]+	668.32312	246.8
[M+K]+	689.25246	242.4
[M+H-H2O]+	633.28656	234.2
[M+HCOO]-	695.28750	255.9
[M+CH3COO]-	709.30315	251.6
[M+Na-2H]-	671.26397	241.2
[M]+	650.28875	245.4
[M]-	650.28985	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.29658

250.1

[M+Na]+

673.27852

250.6

[M-H]-

649.28202

262.3

[M+NH4]+

668.32312

246.8

[M+K]+

689.25246

242.4

[M+H-H2O]+

633.28656

234.2

[M+HCOO]-

695.28750

255.9

[M+CH3COO]-

709.30315

251.6

[M+Na-2H]-

671.26397

241.2

[M]+

650.28875

245.4

[M]-

650.28985

245.4

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

Schembl13904453

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe