PubChemLite - Schembl12828752 (C22H19N5O3)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=NC=C1)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=N4)CC3

InChI

InChI=1S/C22H19N5O3/c1-30-18-5-9-25-21-19(18)16(13-26-21)20(28)22(29)27-10-6-14(7-11-27)15(12-23)17-4-2-3-8-24-17/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,25,26)

InChIKey

SZFYDPMOAIUXKZ-UHFFFAOYSA-N

Compound name

2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile

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]+	402.15608	196.2
[M+Na]+	424.13802	203.1
[M-H]-	400.14152	196.7
[M+NH4]+	419.18262	200.8
[M+K]+	440.11196	194.2
[M+H-H2O]+	384.14606	177.5
[M+HCOO]-	446.14700	204.3
[M+CH3COO]-	460.16265	200.9
[M+Na-2H]-	422.12347	194.0
[M]+	401.14825	187.6
[M]-	401.14935	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.15608

196.2

[M+Na]+

424.13802

203.1

[M-H]-

400.14152

196.7

[M+NH4]+

419.18262

200.8

[M+K]+

440.11196

194.2

[M+H-H2O]+

384.14606

177.5

[M+HCOO]-

446.14700

204.3

[M+CH3COO]-

460.16265

200.9

[M+Na-2H]-

422.12347

194.0

[M]+

401.14825

187.6

[M]-

401.14935

187.6

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

Schembl12828752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe