PubChemLite - Schembl1763115 (C28H22N4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CN=C4C5=CC6=CC=CC=C6O5

InChI

InChI=1S/C28H22N4O4/c33-26(28(35)32-14-12-31(13-15-32)27(34)18-6-2-1-3-7-18)21-17-30-24-20(21)10-11-29-25(24)23-16-19-8-4-5-9-22(19)36-23/h1-11,16-17,30H,12-15H2

InChIKey

PRPKQIPDSUGNIM-UHFFFAOYSA-N

Compound name

1-[7-(1-benzofuran-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-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]+	479.17138	210.3
[M+Na]+	501.15332	216.2
[M-H]-	477.15682	219.7
[M+NH4]+	496.19792	214.3
[M+K]+	517.12726	210.4
[M+H-H2O]+	461.16136	198.6
[M+HCOO]-	523.16230	221.9
[M+CH3COO]-	537.17795	217.0
[M+Na-2H]-	499.13877	207.8
[M]+	478.16355	210.1
[M]-	478.16465	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.17138

210.3

[M+Na]+

501.15332

216.2

[M-H]-

477.15682

219.7

[M+NH4]+

496.19792

214.3

[M+K]+

517.12726

210.4

[M+H-H2O]+

461.16136

198.6

[M+HCOO]-

523.16230

221.9

[M+CH3COO]-

537.17795

217.0

[M+Na-2H]-

499.13877

207.8

[M]+

478.16355

210.1

[M]-

478.16465

210.1

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

Schembl1763115

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe