PubChemLite - Glpg2737 (C30H40FN7O4S)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)NC(=O)C1=NC2=C(C(=C1)N3CCC(CC3)N4CCC(CC4)OC)C(=NN2C5=CC=C(C=C5)F)C6CCC6

InChI

InChI=1S/C30H40FN7O4S/c1-35(2)43(40,41)34-30(39)25-19-26(37-15-11-22(12-16-37)36-17-13-24(42-3)14-18-36)27-28(20-5-4-6-20)33-38(29(27)32-25)23-9-7-21(31)8-10-23/h7-10,19-20,22,24H,4-6,11-18H2,1-3H3,(H,34,39)

InChIKey

JPIAJLPRTOWAEC-UHFFFAOYSA-N

Compound name

3-cyclobutyl-N-(dimethylsulfamoyl)-1-(4-fluorophenyl)-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyridine-6-carboxamide

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]+	614.29195	241.8
[M+Na]+	636.27389	240.9
[M-H]-	612.27739	248.7
[M+NH4]+	631.31849	232.8
[M+K]+	652.24783	239.5
[M+H-H2O]+	596.28193	221.5
[M+HCOO]-	658.28287	243.0
[M+CH3COO]-	672.29852	267.2
[M+Na-2H]-	634.25934	236.0
[M]+	613.28412	247.2
[M]-	613.28522	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.29195

241.8

[M+Na]+

636.27389

240.9

[M-H]-

612.27739

248.7

[M+NH4]+

631.31849

232.8

[M+K]+

652.24783

239.5

[M+H-H2O]+

596.28193

221.5

[M+HCOO]-

658.28287

243.0

[M+CH3COO]-

672.29852

267.2

[M+Na-2H]-

634.25934

236.0

[M]+

613.28412

247.2

[M]-

613.28522

247.2

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

Glpg2737

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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