PubChemLite - Gsk690693 (C21H27N7O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C(=NC=C2OC[C@H]3CCCNC3)C#CC(C)(C)O)N=C1C4=NON=C4N

InChI

InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1

InChIKey

KGPGFQWBCSZGEL-ZDUSSCGKSA-N

Compound name

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(3S)-piperidin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

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]+	426.22481	199.0
[M+Na]+	448.20675	206.5
[M-H]-	424.21025	196.0
[M+NH4]+	443.25135	200.4
[M+K]+	464.18069	199.4
[M+H-H2O]+	408.21479	181.0
[M+HCOO]-	470.21573	202.4
[M+CH3COO]-	484.23138	202.6
[M+Na-2H]-	446.19220	195.7
[M]+	425.21698	192.0
[M]-	425.21808	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.22481

199.0

[M+Na]+

448.20675

206.5

[M-H]-

424.21025

196.0

[M+NH4]+

443.25135

200.4

[M+K]+

464.18069

199.4

[M+H-H2O]+

408.21479

181.0

[M+HCOO]-

470.21573

202.4

[M+CH3COO]-

484.23138

202.6

[M+Na-2H]-

446.19220

195.7

[M]+

425.21698

192.0

[M]-

425.21808

192.0

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

Gsk690693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe