PubChemLite - Schembl1473192 (C26H21N7O2)

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=CN=CC(=N5)N

InChI

InChI=1S/C26H21N7O2/c27-12-19(16-4-2-1-3-5-16)17-7-10-33(11-8-17)26(35)25(34)20-13-31-23-18(6-9-30-24(20)23)21-14-29-15-22(28)32-21/h1-6,9,13-15,31H,7-8,10-11H2,(H2,28,32)

InChIKey

DQQAFFVIYQXNEK-UHFFFAOYSA-N

Compound name

2-[1-[2-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetyl]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]+	464.18294	212.4
[M+Na]+	486.16488	218.4
[M-H]-	462.16838	213.3
[M+NH4]+	481.20948	212.2
[M+K]+	502.13882	207.1
[M+H-H2O]+	446.17292	192.0
[M+HCOO]-	508.17386	218.8
[M+CH3COO]-	522.18951	214.8
[M+Na-2H]-	484.15033	209.5
[M]+	463.17511	200.5
[M]-	463.17621	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.18294

212.4

[M+Na]+

486.16488

218.4

[M-H]-

462.16838

213.3

[M+NH4]+

481.20948

212.2

[M+K]+

502.13882

207.1

[M+H-H2O]+

446.17292

192.0

[M+HCOO]-

508.17386

218.8

[M+CH3COO]-

522.18951

214.8

[M+Na-2H]-

484.15033

209.5

[M]+

463.17511

200.5

[M]-

463.17621

200.5

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

Schembl1473192

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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