PubChemLite - 3-[4-amino-5-(3,4,5-trimethoxy-benzyl)-pyrimidin-2-yl]-6-bromo-2-phenyl-3h-quinazolin-4-one (C28H24BrN5O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N3C(=NC4=C(C3=O)C=C(C=C4)Br)C5=CC=CC=C5

InChI

InChI=1S/C28H24BrN5O4/c1-36-22-12-16(13-23(37-2)24(22)38-3)11-18-15-31-28(33-25(18)30)34-26(17-7-5-4-6-8-17)32-21-10-9-19(29)14-20(21)27(34)35/h4-10,12-15H,11H2,1-3H3,(H2,30,31,33)

InChIKey

JEDHJXMUAALKAT-UHFFFAOYSA-N

Compound name

3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]-6-bromo-2-phenylquinazolin-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]+	574.10848	232.2
[M+Na]+	596.09042	242.9
[M-H]-	572.09392	242.6
[M+NH4]+	591.13502	234.7
[M+K]+	612.06436	229.8
[M+H-H2O]+	556.09846	224.2
[M+HCOO]-	618.09940	246.0
[M+CH3COO]-	632.11505	240.0
[M+Na-2H]-	594.07587	234.3
[M]+	573.10065	254.5
[M]-	573.10175	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.10848

232.2

[M+Na]+

596.09042

242.9

[M-H]-

572.09392

242.6

[M+NH4]+

591.13502

234.7

[M+K]+

612.06436

229.8

[M+H-H2O]+

556.09846

224.2

[M+HCOO]-

618.09940

246.0

[M+CH3COO]-

632.11505

240.0

[M+Na-2H]-

594.07587

234.3

[M]+

573.10065

254.5

[M]-

573.10175

254.5

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

3-[4-amino-5-(3,4,5-trimethoxy-benzyl)-pyrimidin-2-yl]-6-bromo-2-phenyl-3h-quinazolin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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