PubChemLite - Brn 4774587 (C28H23BrN4O5)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=C(C=CC(=C2)N3C(=NC4=C(C3=O)C=C(C=C4)Br)CN5C(=O)C6=CC=CC=C6C5=O)O

InChI

InChI=1S/C28H23BrN4O5/c29-18-5-7-23-22(14-18)28(37)33(19-6-8-24(34)17(13-19)15-31-9-11-38-12-10-31)25(30-23)16-32-26(35)20-3-1-2-4-21(20)27(32)36/h1-8,13-14,34H,9-12,15-16H2

InChIKey

ZZOVDDUTTJPVHY-UHFFFAOYSA-N

Compound name

2-[[6-bromo-3-[4-hydroxy-3-(morpholin-4-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]+	575.09248	232.2
[M+Na]+	597.07442	241.5
[M-H]-	573.07792	242.8
[M+NH4]+	592.11902	235.6
[M+K]+	613.04836	229.7
[M+H-H2O]+	557.08246	226.4
[M+HCOO]-	619.08340	239.5
[M+CH3COO]-	633.09905	239.2
[M+Na-2H]-	595.05987	229.9
[M]+	574.08465	249.8
[M]-	574.08575	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.09248

232.2

[M+Na]+

597.07442

241.5

[M-H]-

573.07792

242.8

[M+NH4]+

592.11902

235.6

[M+K]+

613.04836

229.7

[M+H-H2O]+

557.08246

226.4

[M+HCOO]-

619.08340

239.5

[M+CH3COO]-

633.09905

239.2

[M+Na-2H]-

595.05987

229.9

[M]+

574.08465

249.8

[M]-

574.08575

249.8

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

Brn 4774587

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe