PubChemLite - Schembl1762969 (C27H27N7O4)

Structural Information

Molecular Formula

SMILES

CN(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/C27H27N7O4/c1-32(2)21-16-28-19(14-29-21)23-24-22(20(38-3)15-31-23)18(13-30-24)25(35)27(37)34-11-9-33(10-12-34)26(36)17-7-5-4-6-8-17/h4-8,13-16,30H,9-12H2,1-3H3

InChIKey

HZJJDSINDKVDLP-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)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]+	514.21974	219.8
[M+Na]+	536.20168	224.0
[M-H]-	512.20518	226.0
[M+NH4]+	531.24628	218.6
[M+K]+	552.17562	218.1
[M+H-H2O]+	496.20972	205.7
[M+HCOO]-	558.21066	229.5
[M+CH3COO]-	572.22631	224.3
[M+Na-2H]-	534.18713	218.0
[M]+	513.21191	219.6
[M]-	513.21301	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.21974

219.8

[M+Na]+

536.20168

224.0

[M-H]-

512.20518

226.0

[M+NH4]+

531.24628

218.6

[M+K]+

552.17562

218.1

[M+H-H2O]+

496.20972

205.7

[M+HCOO]-

558.21066

229.5

[M+CH3COO]-

572.22631

224.3

[M+Na-2H]-

534.18713

218.0

[M]+

513.21191

219.6

[M]-

513.21301

219.6

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

Schembl1762969

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe