PubChemLite - Brn 4619969 (C30H31N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C2=NC3=CC=CC=C3C(=O)N2C(CC4=CC=CC=C4)C(=O)N5CCCC5

InChI

InChI=1S/C30H31N3O5/c1-36-25-18-21(19-26(37-2)27(25)38-3)28-31-23-14-8-7-13-22(23)29(34)33(28)24(17-20-11-5-4-6-12-20)30(35)32-15-9-10-16-32/h4-8,11-14,18-19,24H,9-10,15-17H2,1-3H3

InChIKey

SHUOLWOYBJHIBD-UHFFFAOYSA-N

Compound name

3-(1-oxo-3-phenyl-1-pyrrolidin-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]+	514.23368	226.1
[M+Na]+	536.21562	230.8
[M-H]-	512.21912	235.3
[M+NH4]+	531.26022	229.5
[M+K]+	552.18956	225.5
[M+H-H2O]+	496.22366	212.4
[M+HCOO]-	558.22460	239.5
[M+CH3COO]-	572.24025	232.1
[M+Na-2H]-	534.20107	222.1
[M]+	513.22585	229.2
[M]-	513.22695	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.23368

226.1

[M+Na]+

536.21562

230.8

[M-H]-

512.21912

235.3

[M+NH4]+

531.26022

229.5

[M+K]+

552.18956

225.5

[M+H-H2O]+

496.22366

212.4

[M+HCOO]-

558.22460

239.5

[M+CH3COO]-

572.24025

232.1

[M+Na-2H]-

534.20107

222.1

[M]+

513.22585

229.2

[M]-

513.22695

229.2

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

Brn 4619969

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe