PubChemLite - Schembl1763438 (C22H19N5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC(=N3)C#N)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H19N5O3/c1-14-13-26(21(29)15-5-3-2-4-6-15)9-10-27(14)22(30)19(28)18-12-24-20-17(18)8-7-16(11-23)25-20/h2-8,12,14H,9-10,13H2,1H3,(H,24,25)/t14-/m1/s1

InChIKey

GQIYVHPPEMZDGG-CQSZACIVSA-N

Compound name

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

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	197.0
[M+Na]+	424.13802	204.7
[M-H]-	400.14152	198.0
[M+NH4]+	419.18262	201.9
[M+K]+	440.11196	195.9
[M+H-H2O]+	384.14606	178.6
[M+HCOO]-	446.14700	205.1
[M+CH3COO]-	460.16265	202.0
[M+Na-2H]-	422.12347	194.2
[M]+	401.14825	188.8
[M]-	401.14935	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.15608

197.0

[M+Na]+

424.13802

204.7

[M-H]-

400.14152

198.0

[M+NH4]+

419.18262

201.9

[M+K]+

440.11196

195.9

[M+H-H2O]+

384.14606

178.6

[M+HCOO]-

446.14700

205.1

[M+CH3COO]-

460.16265

202.0

[M+Na-2H]-

422.12347

194.2

[M]+

401.14825

188.8

[M]-

401.14935

188.8

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

Schembl1763438

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe