PubChemLite - N-[4-(1h-benzimidazol-2-yl)phenyl]-n'-[4-(7h-purin-8-yl)phenyl]hexanediamide (C30H26N8O2)

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=NC=NC=C6N5

InChI

InChI=1S/C30H26N8O2/c39-26(33-21-13-9-19(10-14-21)28-35-23-5-1-2-6-24(23)36-28)7-3-4-8-27(40)34-22-15-11-20(12-16-22)29-37-25-17-31-18-32-30(25)38-29/h1-2,5-6,9-18H,3-4,7-8H2,(H,33,39)(H,34,40)(H,35,36)(H,31,32,37,38)

InChIKey

MOJODABXVUDQBU-UHFFFAOYSA-N

Compound name

N-[4-(1H-benzimidazol-2-yl)phenyl]-N'-[4-(7H-purin-8-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]+	531.22518	216.1
[M+Na]+	553.20712	221.9
[M-H]-	529.21062	222.4
[M+NH4]+	548.25172	216.1
[M+K]+	569.18106	211.9
[M+H-H2O]+	513.21516	203.1
[M+HCOO]-	575.21610	230.6
[M+CH3COO]-	589.23175	221.1
[M+Na-2H]-	551.19257	219.6
[M]+	530.21735	217.0
[M]-	530.21845	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.22518

216.1

[M+Na]+

553.20712

221.9

[M-H]-

529.21062

222.4

[M+NH4]+

548.25172

216.1

[M+K]+

569.18106

211.9

[M+H-H2O]+

513.21516

203.1

[M+HCOO]-

575.21610

230.6

[M+CH3COO]-

589.23175

221.1

[M+Na-2H]-

551.19257

219.6

[M]+

530.21735

217.0

[M]-

530.21845

217.0

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

N-[4-(1h-benzimidazol-2-yl)phenyl]-n'-[4-(7h-purin-8-yl)phenyl]hexanediamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe