PubChemLite - Schembl549218 (C24H20N8O)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC3=C(C=C2)N=C(N3)C4=CC=C(O4)C5=NC6=C(N5)C=C(C=C6)C7=NCCN7

InChI

InChI=1S/C24H20N8O/c1-3-15-17(11-13(1)21-25-7-8-26-21)31-23(29-15)19-5-6-20(33-19)24-30-16-4-2-14(12-18(16)32-24)22-27-9-10-28-22/h1-6,11-12H,7-10H2,(H,25,26)(H,27,28)(H,29,31)(H,30,32)

InChIKey

WXTPJAJSKZKBAB-UHFFFAOYSA-N

Compound name

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[5-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]furan-2-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]+	437.18328	184.1
[M+Na]+	459.16522	193.5
[M-H]-	435.16872	193.2
[M+NH4]+	454.20982	189.8
[M+K]+	475.13916	186.8
[M+H-H2O]+	419.17326	175.7
[M+HCOO]-	481.17420	196.0
[M+CH3COO]-	495.18985	192.2
[M+Na-2H]-	457.15067	176.7
[M]+	436.17545	183.8
[M]-	436.17655	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.18328

184.1

[M+Na]+

459.16522

193.5

[M-H]-

435.16872

193.2

[M+NH4]+

454.20982

189.8

[M+K]+

475.13916

186.8

[M+H-H2O]+

419.17326

175.7

[M+HCOO]-

481.17420

196.0

[M+CH3COO]-

495.18985

192.2

[M+Na-2H]-

457.15067

176.7

[M]+

436.17545

183.8

[M]-

436.17655

183.8

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

Schembl549218

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe