PubChemLite - Schembl8870051 (C36H36N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)NC(=O)CCCCCCCCC(=O)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5

InChI

InChI=1S/C36H36N6O2/c43-33(37-27-21-17-25(18-22-27)35-39-29-11-7-8-12-30(29)40-35)15-5-3-1-2-4-6-16-34(44)38-28-23-19-26(20-24-28)36-41-31-13-9-10-14-32(31)42-36/h7-14,17-24H,1-6,15-16H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42)

InChIKey

HTEWALGHYQUPEH-UHFFFAOYSA-N

Compound name

N,N'-bis[4-(1H-benzimidazol-2-yl)phenyl]decanediamide

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]+	585.29728	234.5
[M+Na]+	607.27922	237.5
[M-H]-	583.28272	241.8
[M+NH4]+	602.32382	234.8
[M+K]+	623.25316	227.3
[M+H-H2O]+	567.28726	221.4
[M+HCOO]-	629.28820	249.6
[M+CH3COO]-	643.30385	238.3
[M+Na-2H]-	605.26467	234.8
[M]+	584.28945	236.1
[M]-	584.29055	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.29728

234.5

[M+Na]+

607.27922

237.5

[M-H]-

583.28272

241.8

[M+NH4]+

602.32382

234.8

[M+K]+

623.25316

227.3

[M+H-H2O]+

567.28726

221.4

[M+HCOO]-

629.28820

249.6

[M+CH3COO]-

643.30385

238.3

[M+Na-2H]-

605.26467

234.8

[M]+

584.28945

236.1

[M]-

584.29055

236.1

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

Schembl8870051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe