PubChemLite - Schembl2629054 (C24H20ClN7O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=CN=C(C=N5)N)Cl

InChI

InChI=1S/C24H20ClN7O3/c25-16-11-30-20(17-12-28-18(26)13-27-17)21-19(16)15(10-29-21)22(33)24(35)32-8-6-31(7-9-32)23(34)14-4-2-1-3-5-14/h1-5,10-13,29H,6-9H2,(H2,26,28)

InChIKey

HNANGQUCGRAOIK-UHFFFAOYSA-N

Compound name

1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

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]+	490.13890	211.0
[M+Na]+	512.12084	217.5
[M-H]-	488.12434	215.6
[M+NH4]+	507.16544	211.2
[M+K]+	528.09478	208.9
[M+H-H2O]+	472.12888	197.5
[M+HCOO]-	534.12982	216.1
[M+CH3COO]-	548.14547	215.9
[M+Na-2H]-	510.10629	209.6
[M]+	489.13107	209.1
[M]-	489.13217	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.13890

211.0

[M+Na]+

512.12084

217.5

[M-H]-

488.12434

215.6

[M+NH4]+

507.16544

211.2

[M+K]+

528.09478

208.9

[M+H-H2O]+

472.12888

197.5

[M+HCOO]-

534.12982

216.1

[M+CH3COO]-

548.14547

215.9

[M+Na-2H]-

510.10629

209.6

[M]+

489.13107

209.1

[M]-

489.13217

209.1

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

Schembl2629054

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe