Brn 4621192 (C31H33N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C2=NC3=CC=CC=C3C(=O)N2C(CC4=CC=CC=C4)C(=O)N5CCCCC5

InChI

InChI=1S/C31H33N3O5/c1-37-26-19-22(20-27(38-2)28(26)39-3)29-32-24-15-9-8-14-23(24)30(35)34(29)25(18-21-12-6-4-7-13-21)31(36)33-16-10-5-11-17-33/h4,6-9,12-15,19-20,25H,5,10-11,16-18H2,1-3H3

InChIKey

KEBBCUZITNCIPD-UHFFFAOYSA-N

Compound name

3-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)-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]+	528.249276	231.3
[M+Na]+	550.231218	234.6
[M-H]-	526.234724	239.2
[M+NH4]+	545.275823	231.9
[M+K]+	566.205158	229.1
[M+H-H2O]+	510.239260	215.7
[M+HCOO]-	572.240201	241.8
[M+CH3COO]-	586.255851	235.8
[M+Na-2H]-	548.216666	228.9
[M]+	527.24145142	232.2
[M]-	527.24254858	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.249276

231.3

[M+Na]+

550.231218

234.6

[M-H]-

526.234724

239.2

[M+NH4]+

545.275823

231.9

[M+K]+

566.205158

229.1

[M+H-H2O]+

510.239260

215.7

[M+HCOO]-

572.240201

241.8

[M+CH3COO]-

586.255851

235.8

[M+Na-2H]-

548.216666

228.9

[M]+

527.24145142

232.2

[M]-

527.24254858

232.2

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

Brn 4621192

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe