PubChemLite - Schembl2629082 (C22H19N7O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=NO4)C5=NC=CN=C5

InChI

InChI=1S/C22H19N7O5/c1-33-16-12-26-18(14-11-23-4-5-24-14)19-17(16)13(10-25-19)20(30)22(32)29-8-6-28(7-9-29)21(31)15-2-3-27-34-15/h2-5,10-12,25H,6-9H2,1H3

InChIKey

HEPABSHZHRAEHH-UHFFFAOYSA-N

Compound name

1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,2-oxazole-5-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]+	462.15206	202.5
[M+Na]+	484.13400	208.8
[M-H]-	460.13750	208.0
[M+NH4]+	479.17860	202.4
[M+K]+	500.10794	204.3
[M+H-H2O]+	444.14204	190.1
[M+HCOO]-	506.14298	211.4
[M+CH3COO]-	520.15863	208.5
[M+Na-2H]-	482.11945	199.6
[M]+	461.14423	203.2
[M]-	461.14533	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.15206

202.5

[M+Na]+

484.13400

208.8

[M-H]-

460.13750

208.0

[M+NH4]+

479.17860

202.4

[M+K]+

500.10794

204.3

[M+H-H2O]+

444.14204

190.1

[M+HCOO]-

506.14298

211.4

[M+CH3COO]-

520.15863

208.5

[M+Na-2H]-

482.11945

199.6

[M]+

461.14423

203.2

[M]-

461.14533

203.2

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

Schembl2629082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe