PubChemLite - Brn 4773005 (C28H26N4O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC1=C(C=CC(=C1)N2C(=NC3=CC=CC=C3C2=O)CN4C(=O)C5=CC=CC=C5C4=O)O

InChI

InChI=1S/C28H26N4O4/c1-3-30(4-2)16-18-15-19(13-14-24(18)33)32-25(29-23-12-8-7-11-22(23)28(32)36)17-31-26(34)20-9-5-6-10-21(20)27(31)35/h5-15,33H,3-4,16-17H2,1-2H3

InChIKey

RPGRFWVBADQONG-UHFFFAOYSA-N

Compound name

2-[[3-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione

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]+	483.20268	220.4
[M+Na]+	505.18462	228.8
[M-H]-	481.18812	228.6
[M+NH4]+	500.22922	226.9
[M+K]+	521.15856	221.7
[M+H-H2O]+	465.19266	207.9
[M+HCOO]-	527.19360	236.3
[M+CH3COO]-	541.20925	227.9
[M+Na-2H]-	503.17007	219.2
[M]+	482.19485	224.7
[M]-	482.19595	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.20268

220.4

[M+Na]+

505.18462

228.8

[M-H]-

481.18812

228.6

[M+NH4]+

500.22922

226.9

[M+K]+

521.15856

221.7

[M+H-H2O]+

465.19266

207.9

[M+HCOO]-

527.19360

236.3

[M+CH3COO]-

541.20925

227.9

[M+Na-2H]-

503.17007

219.2

[M]+

482.19485

224.7

[M]-

482.19595

224.7

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

Brn 4773005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe