PubChemLite - [4-[2-[[2-(1h-benzimidazol-2-ylmethyl)-3-methyl-benzimidazole-5-carbonyl]amino]ethyl]phenyl] n-(benzenesulfonyl)carbamate (C32H28N6O5S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NCCC3=CC=C(C=C3)OC(=O)NS(=O)(=O)C4=CC=CC=C4)N=C1CC5=NC6=CC=CC=C6N5

InChI

InChI=1S/C32H28N6O5S/c1-38-28-19-22(13-16-27(28)36-30(38)20-29-34-25-9-5-6-10-26(25)35-29)31(39)33-18-17-21-11-14-23(15-12-21)43-32(40)37-44(41,42)24-7-3-2-4-8-24/h2-16,19H,17-18,20H2,1H3,(H,33,39)(H,34,35)(H,37,40)

InChIKey

PCYLICSHSXWOMB-UHFFFAOYSA-N

Compound name

[4-[2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]ethyl]phenyl] N-(benzenesulfonyl)carbamate

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]+	609.19148	238.1
[M+Na]+	631.17342	244.5
[M-H]-	607.17692	248.2
[M+NH4]+	626.21802	239.0
[M+K]+	647.14736	238.0
[M+H-H2O]+	591.18146	228.1
[M+HCOO]-	653.18240	250.9
[M+CH3COO]-	667.19805	243.5
[M+Na-2H]-	629.15887	241.0
[M]+	608.18365	245.1
[M]-	608.18475	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.19148

238.1

[M+Na]+

631.17342

244.5

[M-H]-

607.17692

248.2

[M+NH4]+

626.21802

239.0

[M+K]+

647.14736

238.0

[M+H-H2O]+

591.18146

228.1

[M+HCOO]-

653.18240

250.9

[M+CH3COO]-

667.19805

243.5

[M+Na-2H]-

629.15887

241.0

[M]+

608.18365

245.1

[M]-

608.18475

245.1

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

[4-[2-[[2-(1h-benzimidazol-2-ylmethyl)-3-methyl-benzimidazole-5-carbonyl]amino]ethyl]phenyl] n-(benzenesulfonyl)carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe