PubChemLite - Schembl1472726 (C26H20N6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1=C(C#N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)C5=NC=CN=C5

InChI

InChI=1S/C26H20N6O2/c27-14-20(17-4-2-1-3-5-17)18-7-12-32(13-8-18)26(34)25(33)21-15-31-23-19(6-9-30-24(21)23)22-16-28-10-11-29-22/h1-6,9-11,15-16,31H,7-8,12-13H2

InChIKey

MIHIDZZXBRMXRO-UHFFFAOYSA-N

Compound name

2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile

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]+	449.17204	208.1
[M+Na]+	471.15398	214.3
[M-H]-	447.15748	209.0
[M+NH4]+	466.19858	208.7
[M+K]+	487.12792	202.6
[M+H-H2O]+	431.16202	187.3
[M+HCOO]-	493.16296	214.0
[M+CH3COO]-	507.17861	210.9
[M+Na-2H]-	469.13943	205.7
[M]+	448.16421	197.0
[M]-	448.16531	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.17204

208.1

[M+Na]+

471.15398

214.3

[M-H]-

447.15748

209.0

[M+NH4]+

466.19858

208.7

[M+K]+

487.12792

202.6

[M+H-H2O]+

431.16202

187.3

[M+HCOO]-

493.16296

214.0

[M+CH3COO]-

507.17861

210.9

[M+Na-2H]-

469.13943

205.7

[M]+

448.16421

197.0

[M]-

448.16531

197.0

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

Schembl1472726

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe