PubChemLite - Schembl9112606 (C22H22N8)

Structural Information

Molecular Formula

SMILES

CC(C1=NC2=C(N1)C=C(C=C2)C3=NCCN3)C4=NC5=C(N4)C=C(C=C5)C6=NCCN6

InChI

InChI=1S/C22H22N8/c1-12(19-27-15-4-2-13(10-17(15)29-19)21-23-6-7-24-21)20-28-16-5-3-14(11-18(16)30-20)22-25-8-9-26-22/h2-5,10-12H,6-9H2,1H3,(H,23,24)(H,25,26)(H,27,29)(H,28,30)

InChIKey

XGPJVEHBVGUVCH-UHFFFAOYSA-N

Compound name

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[1-[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	185.7
[M+Na]+	421.18597	194.3
[M-H]-	397.18947	189.6
[M+NH4]+	416.23057	192.3
[M+K]+	437.15991	185.6
[M+H-H2O]+	381.19401	175.5
[M+HCOO]-	443.19495	195.8
[M+CH3COO]-	457.21060	192.7
[M+Na-2H]-	419.17142	180.8
[M]+	398.19620	182.9
[M]-	398.19730	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.20403

185.7

[M+Na]+

421.18597

194.3

[M-H]-

397.18947

189.6

[M+NH4]+

416.23057

192.3

[M+K]+

437.15991

185.6

[M+H-H2O]+

381.19401

175.5

[M+HCOO]-

443.19495

195.8

[M+CH3COO]-

457.21060

192.7

[M+Na-2H]-

419.17142

180.8

[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.

Schembl9112606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe