PubChemLite - Chembl290928 (C34H32N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H32N6O2/c41-31(35-25-19-15-23(16-20-25)33-37-27-9-5-6-10-28(27)38-33)13-3-1-2-4-14-32(42)36-26-21-17-24(18-22-26)34-39-29-11-7-8-12-30(29)40-34/h5-12,15-22H,1-4,13-14H2,(H,35,41)(H,36,42)(H,37,38)(H,39,40)

InChIKey

SJPALLMLIVXDRU-UHFFFAOYSA-N

Compound name

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

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]+	557.26595	227.0
[M+Na]+	579.24789	230.9
[M-H]-	555.25139	234.6
[M+NH4]+	574.29249	228.4
[M+K]+	595.22183	221.0
[M+H-H2O]+	539.25593	214.2
[M+HCOO]-	601.25687	242.8
[M+CH3COO]-	615.27252	231.6
[M+Na-2H]-	577.23334	228.1
[M]+	556.25812	228.1
[M]-	556.25922	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.26595

227.0

[M+Na]+

579.24789

230.9

[M-H]-

555.25139

234.6

[M+NH4]+

574.29249

228.4

[M+K]+

595.22183

221.0

[M+H-H2O]+

539.25593

214.2

[M+HCOO]-

601.25687

242.8

[M+CH3COO]-

615.27252

231.6

[M+Na-2H]-

577.23334

228.1

[M]+

556.25812

228.1

[M]-

556.25922

228.1

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

Chembl290928

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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