PubChemLite - Schembl1763372 (C32H38N8O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN(C)C1=NC=C(N=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C32H38N8O4/c1-5-38(6-2)13-12-37(3)26-21-33-24(19-34-26)28-29-27(25(44-4)20-36-28)23(18-35-29)30(41)32(43)40-16-14-39(15-17-40)31(42)22-10-8-7-9-11-22/h7-11,18-21,35H,5-6,12-17H2,1-4H3

InChIKey

LGOSRYOGUFQGOX-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]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]+	599.30888	239.4
[M+Na]+	621.29082	240.3
[M-H]-	597.29432	246.0
[M+NH4]+	616.33542	235.0
[M+K]+	637.26476	235.3
[M+H-H2O]+	581.29886	224.4
[M+HCOO]-	643.29980	249.0
[M+CH3COO]-	657.31545	267.7
[M+Na-2H]-	619.27627	236.3
[M]+	598.30105	241.3
[M]-	598.30215	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.30888

239.4

[M+Na]+

621.29082

240.3

[M-H]-

597.29432

246.0

[M+NH4]+

616.33542

235.0

[M+K]+

637.26476

235.3

[M+H-H2O]+

581.29886

224.4

[M+HCOO]-

643.29980

249.0

[M+CH3COO]-

657.31545

267.7

[M+Na-2H]-

619.27627

236.3

[M]+

598.30105

241.3

[M]-

598.30215

241.3

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

Schembl1763372

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe