PubChemLite - Chembl298210 (C32H28N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H28N6O2/c39-29(33-23-17-13-21(14-18-23)31-35-25-7-1-2-8-26(25)36-31)11-5-6-12-30(40)34-24-19-15-22(16-20-24)32-37-27-9-3-4-10-28(27)38-32/h1-4,7-10,13-20H,5-6,11-12H2,(H,33,39)(H,34,40)(H,35,36)(H,37,38)

InChIKey

NSIWMUKTEQBIHO-UHFFFAOYSA-N

Compound name

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

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]+	529.23464	219.3
[M+Na]+	551.21658	224.3
[M-H]-	527.22008	227.4
[M+NH4]+	546.26118	221.9
[M+K]+	567.19052	214.7
[M+H-H2O]+	511.22462	207.0
[M+HCOO]-	573.22556	235.9
[M+CH3COO]-	587.24121	224.8
[M+Na-2H]-	549.20203	221.4
[M]+	528.22681	219.9
[M]-	528.22791	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.23464

219.3

[M+Na]+

551.21658

224.3

[M-H]-

527.22008

227.4

[M+NH4]+

546.26118

221.9

[M+K]+

567.19052

214.7

[M+H-H2O]+

511.22462

207.0

[M+HCOO]-

573.22556

235.9

[M+CH3COO]-

587.24121

224.8

[M+Na-2H]-

549.20203

221.4

[M]+

528.22681

219.9

[M]-

528.22791

219.9

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

Chembl298210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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