PubChemLite - Schembl1763580 (C27H27N7O5)

Structural Information

Molecular Formula

SMILES

CNC1=NC=C(N=C1OC)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C27H27N7O5/c1-28-24-25(39-3)32-18(14-31-24)21-22-20(19(38-2)15-30-21)17(13-29-22)23(35)27(37)34-11-9-33(10-12-34)26(36)16-7-5-4-6-8-16/h4-8,13-15,29H,9-12H2,1-3H3,(H,28,31)

InChIKey

RFHQFORVEFRXBU-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[6-methoxy-5-(methylamino)pyrazin-2-yl]-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]+	530.21468	223.5
[M+Na]+	552.19662	228.1
[M-H]-	528.20012	228.8
[M+NH4]+	547.24122	221.3
[M+K]+	568.17056	221.8
[M+H-H2O]+	512.20466	209.7
[M+HCOO]-	574.20560	232.8
[M+CH3COO]-	588.22125	227.7
[M+Na-2H]-	550.18207	221.8
[M]+	529.20685	223.9
[M]-	529.20795	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.21468

223.5

[M+Na]+

552.19662

228.1

[M-H]-

528.20012

228.8

[M+NH4]+

547.24122

221.3

[M+K]+

568.17056

221.8

[M+H-H2O]+

512.20466

209.7

[M+HCOO]-

574.20560

232.8

[M+CH3COO]-

588.22125

227.7

[M+Na-2H]-

550.18207

221.8

[M]+

529.20685

223.9

[M]-

529.20795

223.9

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

Schembl1763580

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe