PubChemLite - Gsk3186899 (C19H28F3N7O3S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCO1)C2=NNC3=NC(=NC=C32)NC4CCC(CC4)NS(=O)(=O)CCC(F)(F)F

InChI

InChI=1S/C19H28F3N7O3S/c1-12-11-29(7-8-32-12)17-15-10-23-18(25-16(15)26-27-17)24-13-2-4-14(5-3-13)28-33(30,31)9-6-19(20,21)22/h10,12-14,28H,2-9,11H2,1H3,(H2,23,24,25,26,27)/t12-,13?,14?/m0/s1

InChIKey

RQWCISVRFNZHMJ-HSBZDZAISA-N

Compound name

3,3,3-trifluoro-N-[4-[[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]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]+	492.19994	209.8
[M+Na]+	514.18188	214.5
[M-H]-	490.18538	208.6
[M+NH4]+	509.22648	210.6
[M+K]+	530.15582	208.3
[M+H-H2O]+	474.18992	197.6
[M+HCOO]-	536.19086	210.4
[M+CH3COO]-	550.20651	235.7
[M+Na-2H]-	512.16733	210.8
[M]+	491.19211	203.4
[M]-	491.19321	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.19994

209.8

[M+Na]+

514.18188

214.5

[M-H]-

490.18538

208.6

[M+NH4]+

509.22648

210.6

[M+K]+

530.15582

208.3

[M+H-H2O]+

474.18992

197.6

[M+HCOO]-

536.19086

210.4

[M+CH3COO]-

550.20651

235.7

[M+Na-2H]-

512.16733

210.8

[M]+

491.19211

203.4

[M]-

491.19321

203.4

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

Gsk3186899

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe