PubChemLite - Gsk2194069 (C25H24N4O3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1CC2=NNC(=O)N2C3=CC=C(C=C3)C4=CC5=C(C=C4)OC=C5)C(=O)C6CC6

InChI

InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1

InChIKey

AQTPWCUIYUOEMG-INIZCTEOSA-N

Compound name

4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-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]+	429.19212	203.9
[M+Na]+	451.17406	219.6
[M+NH4]+	446.21866	210.6
[M+K]+	467.14800	219.1
[M-H]-	427.17756	217.6
[M+Na-2H]-	449.15951	213.1
[M]+	428.18429	211.1
[M]-	428.18539	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.19212

203.9

[M+Na]+

451.17406

219.6

[M+NH4]+

446.21866

210.6

[M+K]+

467.14800

219.1

[M-H]-

427.17756

217.6

[M+Na-2H]-

449.15951

213.1

[M]+

428.18429

211.1

[M]-

428.18539

211.1

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

Gsk2194069

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe