PubChemLite - Brn 4618610 (C30H32N4O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2CCN(CC2)C(=O)CN3C(=NC4=CC=CC=C4C3=O)C5=CC(=C(C(=C5)OC)OC)OC

InChI

InChI=1S/C30H32N4O5/c1-20-9-11-22(12-10-20)32-13-15-33(16-14-32)27(35)19-34-29(31-24-8-6-5-7-23(24)30(34)36)21-17-25(37-2)28(39-4)26(18-21)38-3/h5-12,17-18H,13-16,19H2,1-4H3

InChIKey

MEVUIBAKPBKDOF-UHFFFAOYSA-N

Compound name

3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-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]+	529.24452	234.8
[M+Na]+	551.22646	240.7
[M-H]-	527.22996	242.2
[M+NH4]+	546.27106	234.6
[M+K]+	567.20040	234.3
[M+H-H2O]+	511.23450	218.7
[M+HCOO]-	573.23544	245.0
[M+CH3COO]-	587.25109	239.6
[M+Na-2H]-	549.21191	232.3
[M]+	528.23669	237.2
[M]-	528.23779	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.24452

234.8

[M+Na]+

551.22646

240.7

[M-H]-

527.22996

242.2

[M+NH4]+

546.27106

234.6

[M+K]+

567.20040

234.3

[M+H-H2O]+

511.23450

218.7

[M+HCOO]-

573.23544

245.0

[M+CH3COO]-

587.25109

239.6

[M+Na-2H]-

549.21191

232.3

[M]+

528.23669

237.2

[M]-

528.23779

237.2

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

Brn 4618610

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe