PubChemLite - Schembl13904551 (C42H40N4O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C(C=C(C=C2)C(=O)N3CCCC3)C4=NC5=C(C=C4)C=C(C=C5)C6=NC7=C(N6C8CCCCC8)C=CC(=C7)C(=O)O)OC

InChI

InChI=1S/C42H40N4O5/c1-50-38-19-14-26(25-39(38)51-2)32-15-10-29(41(47)45-20-6-7-21-45)23-33(32)35-17-11-27-22-28(12-16-34(27)43-35)40-44-36-24-30(42(48)49)13-18-37(36)46(40)31-8-4-3-5-9-31/h10-19,22-25,31H,3-9,20-21H2,1-2H3,(H,48,49)

InChIKey

LUOUUDSRCXPXJZ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[2-(3,4-dimethoxyphenyl)-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]+	681.30715	258.7
[M+Na]+	703.28909	259.8
[M-H]-	679.29259	271.6
[M+NH4]+	698.33369	254.6
[M+K]+	719.26303	252.8
[M+H-H2O]+	663.29713	243.0
[M+HCOO]-	725.29807	264.2
[M+CH3COO]-	739.31372	260.2
[M+Na-2H]-	701.27454	248.3
[M]+	680.29932	256.4
[M]-	680.30042	256.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.30715

258.7

[M+Na]+

703.28909

259.8

[M-H]-

679.29259

271.6

[M+NH4]+

698.33369

254.6

[M+K]+

719.26303

252.8

[M+H-H2O]+

663.29713

243.0

[M+HCOO]-

725.29807

264.2

[M+CH3COO]-

739.31372

260.2

[M+Na-2H]-

701.27454

248.3

[M]+

680.29932

256.4

[M]-

680.30042

256.4

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

Schembl13904551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe