PubChemLite - 5-pyrimidin-2-yl-2-[4-(5-pyrimidin-2-yl-1h-benzimidazol-2-yl)phenyl]-1h-benzimidazole (C28H18N8)

Structural Information

Molecular Formula

SMILES

C1=CN=C(N=C1)C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)C5=NC6=C(N5)C=C(C=C6)C7=NC=CC=N7

InChI

InChI=1S/C28H18N8/c1-11-29-25(30-12-1)19-7-9-21-23(15-19)35-27(33-21)17-3-5-18(6-4-17)28-34-22-10-8-20(16-24(22)36-28)26-31-13-2-14-32-26/h1-16H,(H,33,35)(H,34,36)

InChIKey

UVUXVHCFYUSDPJ-UHFFFAOYSA-N

Compound name

6-pyrimidin-2-yl-2-[4-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole

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]+	467.17272	207.7
[M+Na]+	489.15466	218.8
[M-H]-	465.15816	214.6
[M+NH4]+	484.19926	208.0
[M+K]+	505.12860	205.3
[M+H-H2O]+	449.16270	193.1
[M+HCOO]-	511.16364	219.6
[M+CH3COO]-	525.17929	213.8
[M+Na-2H]-	487.14011	211.1
[M]+	466.16489	207.2
[M]-	466.16599	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.17272

207.7

[M+Na]+

489.15466

218.8

[M-H]-

465.15816

214.6

[M+NH4]+

484.19926

208.0

[M+K]+

505.12860

205.3

[M+H-H2O]+

449.16270

193.1

[M+HCOO]-

511.16364

219.6

[M+CH3COO]-

525.17929

213.8

[M+Na-2H]-

487.14011

211.1

[M]+

466.16489

207.2

[M]-

466.16599

207.2

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

5-pyrimidin-2-yl-2-[4-(5-pyrimidin-2-yl-1h-benzimidazol-2-yl)phenyl]-1h-benzimidazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe