PubChemLite - Chembl1688828 (C26H22N8)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)C5=NC6=C(N5)C=C(C=C6)C7=NCCN7

InChI

InChI=1S/C26H22N8/c1-3-16(4-2-15(1)23-27-9-10-28-23)25-31-19-8-6-18(14-22(19)33-25)26-32-20-7-5-17(13-21(20)34-26)24-29-11-12-30-24/h1-8,13-14H,9-12H2,(H,27,28)(H,29,30)(H,31,33)(H,32,34)

InChIKey

IVQQTEARJPRCCB-UHFFFAOYSA-N

Compound name

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]-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]+	447.20403	192.5
[M+Na]+	469.18597	201.5
[M-H]-	445.18947	199.5
[M+NH4]+	464.23057	196.9
[M+K]+	485.15991	190.9
[M+H-H2O]+	429.19401	181.6
[M+HCOO]-	491.19495	203.1
[M+CH3COO]-	505.21060	199.2
[M+Na-2H]-	467.17142	187.8
[M]+	446.19620	189.5
[M]-	446.19730	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20403

192.5

[M+Na]+

469.18597

201.5

[M-H]-

445.18947

199.5

[M+NH4]+

464.23057

196.9

[M+K]+

485.15991

190.9

[M+H-H2O]+

429.19401

181.6

[M+HCOO]-

491.19495

203.1

[M+CH3COO]-

505.21060

199.2

[M+Na-2H]-

467.17142

187.8

[M]+

446.19620

189.5

[M]-

446.19730

189.5

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

Chembl1688828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe