PubChemLite - Schembl2629151 (C25H24N8O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=N2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=CN=C(C=N5)N)OC

InChI

InChI=1S/C25H24N8O4/c1-14-13-32(7-8-33(14)24(35)16-5-3-4-6-27-16)25(36)23(34)15-9-30-22-20(15)18(37-2)11-31-21(22)17-10-29-19(26)12-28-17/h3-6,9-12,14,30H,7-8,13H2,1-2H3,(H2,26,29)/t14-/m1/s1

InChIKey

BIZZXNZSFJAMJA-CQSZACIVSA-N

Compound name

1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-3-methyl-4-(pyridine-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]+	501.19933	218.4
[M+Na]+	523.18127	224.3
[M-H]-	499.18477	222.4
[M+NH4]+	518.22587	216.0
[M+K]+	539.15521	216.7
[M+H-H2O]+	483.18931	204.7
[M+HCOO]-	545.19025	226.3
[M+CH3COO]-	559.20590	222.5
[M+Na-2H]-	521.16672	216.4
[M]+	500.19150	216.5
[M]-	500.19260	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.19933

218.4

[M+Na]+

523.18127

224.3

[M-H]-

499.18477

222.4

[M+NH4]+

518.22587

216.0

[M+K]+

539.15521

216.7

[M+H-H2O]+

483.18931

204.7

[M+HCOO]-

545.19025

226.3

[M+CH3COO]-

559.20590

222.5

[M+Na-2H]-

521.16672

216.4

[M]+

500.19150

216.5

[M]-

500.19260

216.5

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

Schembl2629151

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe