PubChemLite - Chembl204971 (C23H28N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CCCS(=O)(=O)O

InChI

InChI=1S/C23H28N4O4S/c1-17(2)12-14-25-19-9-4-3-8-18(19)24-22(25)16-27-21-11-6-5-10-20(21)26(23(27)28)13-7-15-32(29,30)31/h3-6,8-11,17H,7,12-16H2,1-2H3,(H,29,30,31)

InChIKey

CUEBYEAGHDLCHD-UHFFFAOYSA-N

Compound name

3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid

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]+	457.19042	213.0
[M+Na]+	479.17236	224.1
[M-H]-	455.17586	217.2
[M+NH4]+	474.21696	222.5
[M+K]+	495.14630	217.6
[M+H-H2O]+	439.18040	205.3
[M+HCOO]-	501.18134	225.2
[M+CH3COO]-	515.19699	228.6
[M+Na-2H]-	477.15781	212.2
[M]+	456.18259	224.0
[M]-	456.18369	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.19042

213.0

[M+Na]+

479.17236

224.1

[M-H]-

455.17586

217.2

[M+NH4]+

474.21696

222.5

[M+K]+

495.14630

217.6

[M+H-H2O]+

439.18040

205.3

[M+HCOO]-

501.18134

225.2

[M+CH3COO]-

515.19699

228.6

[M+Na-2H]-

477.15781

212.2

[M]+

456.18259

224.0

[M]-

456.18369

224.0

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

Chembl204971

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe