PubChemLite - Gsk429286a (C21H16F4N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=C(C=C4C(=C3)C=NN4)F

InChI

InChI=1S/C21H16F4N4O2/c1-10-19(20(31)28-17-6-12-9-26-29-16(12)8-15(17)22)14(7-18(30)27-10)11-2-4-13(5-3-11)21(23,24)25/h2-6,8-9,14H,7H2,1H3,(H,26,29)(H,27,30)(H,28,31)

InChIKey

OLIIUAHHAZEXEX-UHFFFAOYSA-N

Compound name

N-(6-fluoro-1H-indazol-5-yl)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-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]+	433.12822	200.2
[M+Na]+	455.11016	209.5
[M-H]-	431.11366	200.4
[M+NH4]+	450.15476	206.9
[M+K]+	471.08410	200.2
[M+H-H2O]+	415.11820	187.1
[M+HCOO]-	477.11914	210.2
[M+CH3COO]-	491.13479	206.8
[M+Na-2H]-	453.09561	199.2
[M]+	432.12039	193.1
[M]-	432.12149	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.12822

200.2

[M+Na]+

455.11016

209.5

[M-H]-

431.11366

200.4

[M+NH4]+

450.15476

206.9

[M+K]+

471.08410

200.2

[M+H-H2O]+

415.11820

187.1

[M+HCOO]-

477.11914

210.2

[M+CH3COO]-

491.13479

206.8

[M+Na-2H]-

453.09561

199.2

[M]+

432.12039

193.1

[M]-

432.12149

193.1

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

Gsk429286a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe