PubChemLite - Glpg3970 (C25H27F3N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1C(=O)N(CC2)CC(F)(F)F)C3=CN=C4N3C=CC(=C4)OCCN5CCOCC5

InChI

InChI=1S/C25H27F3N4O4/c1-34-21-13-18(12-17-2-4-31(16-25(26,27)28)24(33)23(17)21)20-15-29-22-14-19(3-5-32(20)22)36-11-8-30-6-9-35-10-7-30/h3,5,12-15H,2,4,6-11,16H2,1H3

InChIKey

XASOHFCUIQARJT-UHFFFAOYSA-N

Compound name

8-methoxy-6-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

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]+	505.20571	224.2
[M+Na]+	527.18765	231.0
[M-H]-	503.19115	226.4
[M+NH4]+	522.23225	227.0
[M+K]+	543.16159	224.9
[M+H-H2O]+	487.19569	208.7
[M+HCOO]-	549.19663	229.5
[M+CH3COO]-	563.21228	228.9
[M+Na-2H]-	525.17310	222.3
[M]+	504.19788	222.7
[M]-	504.19898	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.20571

224.2

[M+Na]+

527.18765

231.0

[M-H]-

503.19115

226.4

[M+NH4]+

522.23225

227.0

[M+K]+

543.16159

224.9

[M+H-H2O]+

487.19569

208.7

[M+HCOO]-

549.19663

229.5

[M+CH3COO]-

563.21228

228.9

[M+Na-2H]-

525.17310

222.3

[M]+

504.19788

222.7

[M]-

504.19898

222.7

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

Glpg3970

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe