PubChemLite - Schembl4130573 (C32H26BrN3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C2C(=C1)C=C(O2)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O)Br

InChI

InChI=1S/C32H26BrN3O4/c1-39-23-14-21-16-29(40-30(21)24(33)17-23)26-11-7-18-13-19(8-10-25(18)34-26)31-35-27-15-20(32(37)38)9-12-28(27)36(31)22-5-3-2-4-6-22/h7-17,22H,2-6H2,1H3,(H,37,38)

InChIKey

XVDJFFGTUGGVJK-UHFFFAOYSA-N

Compound name

2-[2-(7-bromo-5-methoxy-1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-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]+	596.11794	239.3
[M+Na]+	618.09988	248.8
[M-H]-	594.10338	252.9
[M+NH4]+	613.14448	245.8
[M+K]+	634.07382	238.3
[M+H-H2O]+	578.10792	235.3
[M+HCOO]-	640.10886	249.5
[M+CH3COO]-	654.12451	247.1
[M+Na-2H]-	616.08533	236.2
[M]+	595.11011	259.8
[M]-	595.11121	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.11794

239.3

[M+Na]+

618.09988

248.8

[M-H]-

594.10338

252.9

[M+NH4]+

613.14448

245.8

[M+K]+

634.07382

238.3

[M+H-H2O]+

578.10792

235.3

[M+HCOO]-

640.10886

249.5

[M+CH3COO]-

654.12451

247.1

[M+Na-2H]-

616.08533

236.2

[M]+

595.11011

259.8

[M]-

595.11121

259.8

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

Schembl4130573

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe