PubChemLite - Chembl381811 (C27H28N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC5=CC=CC=C5S(=O)(=O)O

InChI

InChI=1S/C27H28N4O4S/c1-19(2)15-16-29-22-11-5-4-10-21(22)28-26(29)18-31-24-13-7-6-12-23(24)30(27(31)32)17-20-9-3-8-14-25(20)36(33,34)35/h3-14,19H,15-18H2,1-2H3,(H,33,34,35)

InChIKey

BNFFOUOAWQSRSQ-UHFFFAOYSA-N

Compound name

2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzenesulfonic 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]+	505.19042	225.1
[M+Na]+	527.17236	236.2
[M-H]-	503.17586	232.7
[M+NH4]+	522.21696	232.2
[M+K]+	543.14630	228.9
[M+H-H2O]+	487.18040	216.4
[M+HCOO]-	549.18134	237.1
[M+CH3COO]-	563.19699	233.1
[M+Na-2H]-	525.15781	223.9
[M]+	504.18259	235.1
[M]-	504.18369	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19042

225.1

[M+Na]+

527.17236

236.2

[M-H]-

503.17586

232.7

[M+NH4]+

522.21696

232.2

[M+K]+

543.14630

228.9

[M+H-H2O]+

487.18040

216.4

[M+HCOO]-

549.18134

237.1

[M+CH3COO]-

563.19699

233.1

[M+Na-2H]-

525.15781

223.9

[M]+

504.18259

235.1

[M]-

504.18369

235.1

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

Chembl381811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe