PubChemLite - Schembl1763536 (C27H27N7O4)

Structural Information

Molecular Formula

SMILES

CCNC1=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/c1-3-28-21-16-29-19(14-30-21)23-24-22(20(38-2)15-32-23)18(13-31-24)25(35)27(37)34-11-9-33(10-12-34)26(36)17-7-5-4-6-8-17/h4-8,13-16,31H,3,9-12H2,1-2H3,(H,28,30)

InChIKey

PMOXUHGRAHHRFH-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)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	220.4
[M+Na]+	536.20168	224.5
[M-H]-	512.20518	225.2
[M+NH4]+	531.24628	218.7
[M+K]+	552.17562	217.3
[M+H-H2O]+	496.20972	206.3
[M+HCOO]-	558.21066	229.6
[M+CH3COO]-	572.22631	224.4
[M+Na-2H]-	534.18713	219.1
[M]+	513.21191	219.0
[M]-	513.21301	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.21974

220.4

[M+Na]+

536.20168

224.5

[M-H]-

512.20518

225.2

[M+NH4]+

531.24628

218.7

[M+K]+

552.17562

217.3

[M+H-H2O]+

496.20972

206.3

[M+HCOO]-

558.21066

229.6

[M+CH3COO]-

572.22631

224.4

[M+Na-2H]-

534.18713

219.1

[M]+

513.21191

219.0

[M]-

513.21301

219.0

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

Schembl1763536

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe