PubChemLite - Schembl4125393 (C36H32N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C2=NC3=C(C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)N=C2C7=CC(=CC=C7)OC

InChI

InChI=1S/C36H32N4O4/c1-43-27-12-6-8-22(18-27)33-34(23-9-7-13-28(19-23)44-2)38-30-20-24(14-16-29(30)37-33)35-39-31-21-25(36(41)42)15-17-32(31)40(35)26-10-4-3-5-11-26/h6-9,12-21,26H,3-5,10-11H2,1-2H3,(H,41,42)

InChIKey

FBSNMAKMIBPZNC-UHFFFAOYSA-N

Compound name

2-[2,3-bis(3-methoxyphenyl)quinoxalin-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]+	585.24968	244.4
[M+Na]+	607.23162	249.4
[M-H]-	583.23512	254.6
[M+NH4]+	602.27622	243.0
[M+K]+	623.20556	240.9
[M+H-H2O]+	567.23966	227.8
[M+HCOO]-	629.24060	253.2
[M+CH3COO]-	643.25625	247.9
[M+Na-2H]-	605.21707	240.9
[M]+	584.24185	244.0
[M]-	584.24295	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.24968

244.4

[M+Na]+

607.23162

249.4

[M-H]-

583.23512

254.6

[M+NH4]+

602.27622

243.0

[M+K]+

623.20556

240.9

[M+H-H2O]+

567.23966

227.8

[M+HCOO]-

629.24060

253.2

[M+CH3COO]-

643.25625

247.9

[M+Na-2H]-

605.21707

240.9

[M]+

584.24185

244.0

[M]-

584.24295

244.0

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

Schembl4125393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe