PubChemLite - Schembl12215215 (C25H20N6O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC=CC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=C(C=CN=C45)C6=NC=CS6

InChI

InChI=1S/C25H20N6O2S/c32-22(19-15-29-20-18(6-8-26-21(19)20)24-28-9-14-34-24)25(33)31-12-10-30(11-13-31)23-17-4-2-1-3-16(17)5-7-27-23/h1-9,14-15,29H,10-13H2

InChIKey

FJMBUFBKXNIYPX-UHFFFAOYSA-N

Compound name

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-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]+	469.14412	206.0
[M+Na]+	491.12606	215.2
[M-H]-	467.12956	213.1
[M+NH4]+	486.17066	210.8
[M+K]+	507.10000	206.6
[M+H-H2O]+	451.13410	195.5
[M+HCOO]-	513.13504	213.9
[M+CH3COO]-	527.15069	212.9
[M+Na-2H]-	489.11151	204.3
[M]+	468.13629	207.1
[M]-	468.13739	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.14412

206.0

[M+Na]+

491.12606

215.2

[M-H]-

467.12956

213.1

[M+NH4]+

486.17066

210.8

[M+K]+

507.10000

206.6

[M+H-H2O]+

451.13410

195.5

[M+HCOO]-

513.13504

213.9

[M+CH3COO]-

527.15069

212.9

[M+Na-2H]-

489.11151

204.3

[M]+

468.13629

207.1

[M]-

468.13739

207.1

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

Schembl12215215

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe