PubChemLite - Schembl2629084 (C23H20N8O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=NC=CN=C4)C5=NC=CN=C5

InChI

InChI=1S/C23H20N8O4/c1-35-17-13-29-19(15-11-24-2-4-26-15)20-18(17)14(10-28-20)21(32)23(34)31-8-6-30(7-9-31)22(33)16-12-25-3-5-27-16/h2-5,10-13,28H,6-9H2,1H3

InChIKey

ODKZDBQELRYUSW-UHFFFAOYSA-N

Compound name

1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyrazine-2-carbonyl)piperazin-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]+	473.16802	208.8
[M+Na]+	495.14996	214.8
[M-H]-	471.15346	211.4
[M+NH4]+	490.19456	206.2
[M+K]+	511.12390	207.1
[M+H-H2O]+	455.15800	194.4
[M+HCOO]-	517.15894	215.5
[M+CH3COO]-	531.17459	213.1
[M+Na-2H]-	493.13541	209.0
[M]+	472.16019	207.1
[M]-	472.16129	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.16802

208.8

[M+Na]+

495.14996

214.8

[M-H]-

471.15346

211.4

[M+NH4]+

490.19456

206.2

[M+K]+

511.12390

207.1

[M+H-H2O]+

455.15800

194.4

[M+HCOO]-

517.15894

215.5

[M+CH3COO]-

531.17459

213.1

[M+Na-2H]-

493.13541

209.0

[M]+

472.16019

207.1

[M]-

472.16129

207.1

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

Schembl2629084

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe