PubChemLite - Chembl145466 (C22H22N8)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC3=C(C=C2)N=C(N3)CCC4=NC5=C(N4)C=C(C=C5)C6=NCCN6

InChI

InChI=1S/C22H22N8/c1-3-15-17(11-13(1)21-23-7-8-24-21)29-19(27-15)5-6-20-28-16-4-2-14(12-18(16)30-20)22-25-9-10-26-22/h1-4,11-12H,5-10H2,(H,23,24)(H,25,26)(H,27,29)(H,28,30)

InChIKey

BKNNYIXQINHXIA-UHFFFAOYSA-N

Compound name

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]ethyl]-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]+	399.20403	185.2
[M+Na]+	421.18597	194.2
[M-H]-	397.18947	188.8
[M+NH4]+	416.23057	191.9
[M+K]+	437.15991	184.9
[M+H-H2O]+	381.19401	174.7
[M+HCOO]-	443.19495	196.2
[M+CH3COO]-	457.21060	192.3
[M+Na-2H]-	419.17142	181.1
[M]+	398.19620	182.9
[M]-	398.19730	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.20403

185.2

[M+Na]+

421.18597

194.2

[M-H]-

397.18947

188.8

[M+NH4]+

416.23057

191.9

[M+K]+

437.15991

184.9

[M+H-H2O]+

381.19401

174.7

[M+HCOO]-

443.19495

196.2

[M+CH3COO]-

457.21060

192.3

[M+Na-2H]-

419.17142

181.1

[M]+

398.19620

182.9

[M]-

398.19730

182.9

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

Chembl145466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe