PubChemLite - Pradigastat (C25H24F3N3O2)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)C3=NC=C(C=C3)NC4=CN=C(C=C4)C(F)(F)F

InChI

InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)

InChIKey

GXALXAKNHIROPE-UHFFFAOYSA-N

Compound name

2-[4-[4-[5-[[6-(trifluoromethyl)pyridin-3-yl]amino]pyridin-2-yl]phenyl]cyclohexyl]acetic acid

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]+	456.18935	209.4
[M+Na]+	478.17129	213.2
[M-H]-	454.17479	212.9
[M+NH4]+	473.21589	212.9
[M+K]+	494.14523	205.2
[M+H-H2O]+	438.17933	194.3
[M+HCOO]-	500.18027	219.4
[M+CH3COO]-	514.19592	232.4
[M+Na-2H]-	476.15674	208.8
[M]+	455.18152	200.4
[M]-	455.18262	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.18935

209.4

[M+Na]+

478.17129

213.2

[M-H]-

454.17479

212.9

[M+NH4]+

473.21589

212.9

[M+K]+

494.14523

205.2

[M+H-H2O]+

438.17933

194.3

[M+HCOO]-

500.18027

219.4

[M+CH3COO]-

514.19592

232.4

[M+Na-2H]-

476.15674

208.8

[M]+

455.18152

200.4

[M]-

455.18262

200.4

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

Pradigastat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe