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	199.9
[M+Na]+	451.17406	209.4
[M-H]-	427.17756	212.1
[M+NH4]+	446.21866	203.6
[M+K]+	467.14800	202.3
[M+H-H2O]+	411.18210	191.5
[M+HCOO]-	473.18304	216.1
[M+CH3COO]-	487.19869	208.5
[M+Na-2H]-	449.15951	194.4
[M]+	428.18429	203.1
[M]-	428.18539	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.19212

199.9

[M+Na]+

451.17406

209.4

[M-H]-

427.17756

212.1

[M+NH4]+

446.21866

203.6

[M+K]+

467.14800

202.3

[M+H-H2O]+

411.18210

191.5

[M+HCOO]-

473.18304

216.1

[M+CH3COO]-

487.19869

208.5

[M+Na-2H]-

449.15951

194.4

[M]+

428.18429

203.1

[M]-

428.18539

203.1

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