PubChemLite - Brn 4773698 (C29H26N4O4)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CC2=C(C=CC(=C2)N3C(=NC4=CC=CC=C4C3=O)CN5C(=O)C6=CC=CC=C6C5=O)O

InChI

InChI=1S/C29H26N4O4/c34-25-13-12-20(16-19(25)17-31-14-6-1-7-15-31)33-26(30-24-11-5-4-10-23(24)29(33)37)18-32-27(35)21-8-2-3-9-22(21)28(32)36/h2-5,8-13,16,34H,1,6-7,14-15,17-18H2

InChIKey

LDFKGNVLQZVAFD-UHFFFAOYSA-N

Compound name

2-[[3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-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]+	495.20268	223.8
[M+Na]+	517.18462	230.6
[M-H]-	493.18812	231.3
[M+NH4]+	512.22922	227.0
[M+K]+	533.15856	221.6
[M+H-H2O]+	477.19266	209.4
[M+HCOO]-	539.19360	233.1
[M+CH3COO]-	553.20925	229.0
[M+Na-2H]-	515.17007	220.6
[M]+	494.19485	221.2
[M]-	494.19595	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.20268

223.8

[M+Na]+

517.18462

230.6

[M-H]-

493.18812

231.3

[M+NH4]+

512.22922

227.0

[M+K]+

533.15856

221.6

[M+H-H2O]+

477.19266

209.4

[M+HCOO]-

539.19360

233.1

[M+CH3COO]-

553.20925

229.0

[M+Na-2H]-

515.17007

220.6

[M]+

494.19485

221.2

[M]-

494.19595

221.2

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

Brn 4773698

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe