PubChemLite - Schembl12215179 (C24H22N6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H22N6O4/c1-34-17-13-28-20(22(25)32)19-18(17)16(12-27-19)21(31)24(33)30-10-8-29(9-11-30)23-15-5-3-2-4-14(15)6-7-26-23/h2-7,12-13,27H,8-11H2,1H3,(H2,25,32)

InChIKey

NOQKDBYLVACJEQ-UHFFFAOYSA-N

Compound name

3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

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]+	459.17754	207.0
[M+Na]+	481.15948	212.7
[M-H]-	457.16298	210.6
[M+NH4]+	476.20408	210.0
[M+K]+	497.13342	206.1
[M+H-H2O]+	441.16752	194.8
[M+HCOO]-	503.16846	216.6
[M+CH3COO]-	517.18411	212.5
[M+Na-2H]-	479.14493	206.6
[M]+	458.16971	205.0
[M]-	458.17081	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17754

207.0

[M+Na]+

481.15948

212.7

[M-H]-

457.16298

210.6

[M+NH4]+

476.20408

210.0

[M+K]+

497.13342

206.1

[M+H-H2O]+

441.16752

194.8

[M+HCOO]-

503.16846

216.6

[M+CH3COO]-

517.18411

212.5

[M+Na-2H]-

479.14493

206.6

[M]+

458.16971

205.0

[M]-

458.17081

205.0

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

Schembl12215179

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe