PubChemLite - Brn 4611929 (C27H33N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)N1CCCC1)N2C(=NC3=CC=CC=C3C2=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C27H33N3O5/c1-17(2)14-21(27(32)29-12-8-9-13-29)30-25(28-20-11-7-6-10-19(20)26(30)31)18-15-22(33-3)24(35-5)23(16-18)34-4/h6-7,10-11,15-17,21H,8-9,12-14H2,1-5H3

InChIKey

KLPWWRUJIMLFBC-UHFFFAOYSA-N

Compound name

3-(4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-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]+	480.24931	217.7
[M+Na]+	502.23125	222.7
[M-H]-	478.23475	224.2
[M+NH4]+	497.27585	223.5
[M+K]+	518.20519	218.8
[M+H-H2O]+	462.23929	206.1
[M+HCOO]-	524.24023	230.4
[M+CH3COO]-	538.25588	240.7
[M+Na-2H]-	500.21670	212.4
[M]+	479.24148	222.6
[M]-	479.24258	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.24931

217.7

[M+Na]+

502.23125

222.7

[M-H]-

478.23475

224.2

[M+NH4]+

497.27585

223.5

[M+K]+

518.20519

218.8

[M+H-H2O]+

462.23929

206.1

[M+HCOO]-

524.24023

230.4

[M+CH3COO]-

538.25588

240.7

[M+Na-2H]-

500.21670

212.4

[M]+

479.24148

222.6

[M]-

479.24258

222.6

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

Brn 4611929

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe