PubChemLite - Nsc668519 (C30H24N10)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)NC(=N2)N(CCN(C3=NC4=CC=CC=C4N3)C5=NC6=CC=CC=C6N5)C7=NC8=CC=CC=C8N7

InChI

InChI=1S/C30H24N10/c1-2-10-20-19(9-1)31-27(32-20)39(28-33-21-11-3-4-12-22(21)34-28)17-18-40(29-35-23-13-5-6-14-24(23)36-29)30-37-25-15-7-8-16-26(25)38-30/h1-16H,17-18H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)

InChIKey

YDHUNZLWYHNNQW-UHFFFAOYSA-N

Compound name

N,N,N',N'-tetrakis(1H-benzimidazol-2-yl)ethane-1,2-diamine

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]+	525.22585	192.3
[M+Na]+	547.20779	201.1
[M-H]-	523.21129	202.0
[M+NH4]+	542.25239	196.3
[M+K]+	563.18173	192.3
[M+H-H2O]+	507.21583	182.3
[M+HCOO]-	569.21677	208.0
[M+CH3COO]-	583.23242	199.8
[M+Na-2H]-	545.19324	196.0
[M]+	524.21802	196.7
[M]-	524.21912	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.22585

192.3

[M+Na]+

547.20779

201.1

[M-H]-

523.21129

202.0

[M+NH4]+

542.25239

196.3

[M+K]+

563.18173

192.3

[M+H-H2O]+

507.21583

182.3

[M+HCOO]-

569.21677

208.0

[M+CH3COO]-

583.23242

199.8

[M+Na-2H]-

545.19324

196.0

[M]+

524.21802

196.7

[M]-

524.21912

196.7

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

Nsc668519

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe