CID 135435184

Chembl179903

Structural Information

Molecular Formula

C₂₀H₁₆N₄O₃

SMILES

COC1=CC=CC(=C1)C2=NC3=C(N=CNC3=O)N=C2C4=CC(=CC=C4)OC

InChI

InChI=1S/C20H16N4O3/c1-26-14-7-3-5-12(9-14)16-17(13-6-4-8-15(10-13)27-2)24-19-18(23-16)20(25)22-11-21-19/h3-11H,1-2H3,(H,21,22,24,25)

InChIKey

LBTYBDMWMANGQU-UHFFFAOYSA-N

Compound name

6,7-bis(3-methoxyphenyl)-3H-pteridin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 360.12225 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

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]+	361.12953	188.4
[M+Na]+	383.11147	198.7
[M-H]-	359.11497	193.0
[M+NH4]+	378.15607	195.3
[M+K]+	399.08541	191.2
[M+H-H2O]+	343.11951	175.6
[M+HCOO]-	405.12045	204.8
[M+CH3COO]-	419.13610	197.4
[M+Na-2H]-	381.09692	194.4
[M]+	360.12170	190.6
[M]-	360.12280	190.6

Literature stripe

literature stripe

Patent stripe

patents stripe