PubChemLite - Schembl12215178 (C24H20N6O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C4=NC=CC5=CC=CC=C54)C#N

InChI

InChI=1S/C24H20N6O3/c1-33-19-14-27-18(12-25)21-20(19)17(13-28-21)22(31)24(32)30-10-8-29(9-11-30)23-16-5-3-2-4-15(16)6-7-26-23/h2-7,13-14,28H,8-11H2,1H3

InChIKey

HXLHWXDLLDPLDY-UHFFFAOYSA-N

Compound name

3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-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]+	441.16698	204.2
[M+Na]+	463.14892	212.6
[M-H]-	439.15242	204.2
[M+NH4]+	458.19352	206.9
[M+K]+	479.12286	201.9
[M+H-H2O]+	423.15696	184.5
[M+HCOO]-	485.15790	210.4
[M+CH3COO]-	499.17355	208.2
[M+Na-2H]-	461.13437	203.1
[M]+	440.15915	197.1
[M]-	440.16025	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.16698

204.2

[M+Na]+

463.14892

212.6

[M-H]-

439.15242

204.2

[M+NH4]+

458.19352

206.9

[M+K]+

479.12286

201.9

[M+H-H2O]+

423.15696

184.5

[M+HCOO]-

485.15790

210.4

[M+CH3COO]-

499.17355

208.2

[M+Na-2H]-

461.13437

203.1

[M]+

440.15915

197.1

[M]-

440.16025

197.1

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

Schembl12215178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe