PubChemLite - Schembl4140346 (C36H33N5O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CN=C(N=C2OC)OC)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C36H33N5O5/c1-44-25-12-13-26(28-20-37-36(46-3)40-34(28)45-2)27(19-25)30-15-9-21-17-22(10-14-29(21)38-30)33-39-31-18-23(35(42)43)11-16-32(31)41(33)24-7-5-4-6-8-24/h9-20,24H,4-8H2,1-3H3,(H,42,43)

InChIKey

MBPRXBKZKIMYCD-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]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]+	616.25545	250.9
[M+Na]+	638.23739	256.0
[M-H]-	614.24089	260.3
[M+NH4]+	633.28199	247.0
[M+K]+	654.21133	248.2
[M+H-H2O]+	598.24543	233.8
[M+HCOO]-	660.24637	258.3
[M+CH3COO]-	674.26202	253.7
[M+Na-2H]-	636.22284	247.1
[M]+	615.24762	252.6
[M]-	615.24872	252.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.25545

250.9

[M+Na]+

638.23739

256.0

[M-H]-

614.24089

260.3

[M+NH4]+

633.28199

247.0

[M+K]+

654.21133

248.2

[M+H-H2O]+

598.24543

233.8

[M+HCOO]-

660.24637

258.3

[M+CH3COO]-

674.26202

253.7

[M+Na-2H]-

636.22284

247.1

[M]+

615.24762

252.6

[M]-

615.24872

252.6

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

Schembl4140346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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