PubChemLite - Chembl395241 (C23H32N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCCS(=O)(=O)N)CC4=C(C=CC(=N4)C)O

InChI

InChI=1S/C23H32N6O3S/c1-16-5-3-6-20-22(16)27-23(29(20)15-19-21(30)8-7-17(2)25-19)26-18-9-12-28(13-10-18)11-4-14-33(24,31)32/h3,5-8,18,30H,4,9-15H2,1-2H3,(H,26,27)(H2,24,31,32)

InChIKey

ZOZLDFWBMGPRCT-UHFFFAOYSA-N

Compound name

3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide

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]+	473.23293	213.8
[M+Na]+	495.21487	220.5
[M-H]-	471.21837	217.8
[M+NH4]+	490.25947	218.5
[M+K]+	511.18881	212.8
[M+H-H2O]+	455.22291	203.9
[M+HCOO]-	517.22385	223.1
[M+CH3COO]-	531.23950	237.5
[M+Na-2H]-	493.20032	213.5
[M]+	472.22510	215.1
[M]-	472.22620	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.23293

213.8

[M+Na]+

495.21487

220.5

[M-H]-

471.21837

217.8

[M+NH4]+

490.25947

218.5

[M+K]+

511.18881

212.8

[M+H-H2O]+

455.22291

203.9

[M+HCOO]-

517.22385

223.1

[M+CH3COO]-

531.23950

237.5

[M+Na-2H]-

493.20032

213.5

[M]+

472.22510

215.1

[M]-

472.22620

215.1

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

Chembl395241

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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