PubChemLite - Brn 4616635 (C29H30N4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C2=NC3=CC=CC=C3C(=O)N2CC(=O)N4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C29H30N4O5/c1-36-24-17-20(18-25(37-2)27(24)38-3)28-30-23-12-8-7-11-22(23)29(35)33(28)19-26(34)32-15-13-31(14-16-32)21-9-5-4-6-10-21/h4-12,17-18H,13-16,19H2,1-3H3

InChIKey

BSSWQCAGFZVNGU-UHFFFAOYSA-N

Compound name

3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one

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]+	515.22888	229.5
[M+Na]+	537.21082	235.0
[M-H]-	513.21432	236.8
[M+NH4]+	532.25542	229.6
[M+K]+	553.18476	228.7
[M+H-H2O]+	497.21886	213.4
[M+HCOO]-	559.21980	240.2
[M+CH3COO]-	573.23545	234.4
[M+Na-2H]-	535.19627	228.3
[M]+	514.22105	231.1
[M]-	514.22215	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.22888

229.5

[M+Na]+

537.21082

235.0

[M-H]-

513.21432

236.8

[M+NH4]+

532.25542

229.6

[M+K]+

553.18476

228.7

[M+H-H2O]+

497.21886

213.4

[M+HCOO]-

559.21980

240.2

[M+CH3COO]-

573.23545

234.4

[M+Na-2H]-

535.19627

228.3

[M]+

514.22105

231.1

[M]-

514.22215

231.1

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

Brn 4616635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe