PubChemLite - Schembl1495232 (C24H34N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(C=C1)O)CN2C3=CC(=CC(=C3N=C2NC4CCN(CC4)CCCS(=O)(=O)N)C)C

InChI

InChI=1S/C24H34N6O3S/c1-16-13-17(2)23-21(14-16)30(15-20-22(31)6-5-18(3)26-20)24(28-23)27-19-7-10-29(11-8-19)9-4-12-34(25,32)33/h5-6,13-14,19,31H,4,7-12,15H2,1-3H3,(H,27,28)(H2,25,32,33)

InChIKey

LKTCTUMRMNNHRX-UHFFFAOYSA-N

Compound name

3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4,6-dimethylbenzimidazol-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]+	487.24858	219.4
[M+Na]+	509.23052	226.4
[M-H]-	485.23402	223.5
[M+NH4]+	504.27512	223.8
[M+K]+	525.20446	218.6
[M+H-H2O]+	469.23856	209.5
[M+HCOO]-	531.23950	228.3
[M+CH3COO]-	545.25515	241.7
[M+Na-2H]-	507.21597	217.8
[M]+	486.24075	221.4
[M]-	486.24185	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.24858

219.4

[M+Na]+

509.23052

226.4

[M-H]-

485.23402

223.5

[M+NH4]+

504.27512

223.8

[M+K]+

525.20446

218.6

[M+H-H2O]+

469.23856

209.5

[M+HCOO]-

531.23950

228.3

[M+CH3COO]-

545.25515

241.7

[M+Na-2H]-

507.21597

217.8

[M]+

486.24075

221.4

[M]-

486.24185

221.4

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

Schembl1495232

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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