CID 3054116

1h-pyrrolo(3,4-d)pyrimidin-2(3h)-one, 1,3-diethyl-4,7-diphenyl-5-methyl-, hydrochloride

Structural Information

Molecular Formula

C₂₃H₂₃N₃O

SMILES

CCN1C(=C2C(=NC(=C2N(C1=O)CC)C3=CC=CC=C3)C)C4=CC=CC=C4

InChI

InChI=1S/C23H23N3O/c1-4-25-21(18-14-10-7-11-15-18)19-16(3)24-20(17-12-8-6-9-13-17)22(19)26(5-2)23(25)27/h6-15H,4-5H2,1-3H3

InChIKey

NMOWPJSUJJPPPO-UHFFFAOYSA-N

Compound name

1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 357.1841 Da
Monoisotopic Mass: 3.2
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]+	358.191376	190.5
[M+Na]+	380.173318	201.4
[M-H]-	356.176824	198.1
[M+NH4]+	375.217923	202.4
[M+K]+	396.147258	193.4
[M+H-H2O]+	340.181360	179.3
[M+HCOO]-	402.182301	209.7
[M+CH3COO]-	416.197951	201.0
[M+Na-2H]-	378.158766	191.3
[M]+	357.18355142	193.9
[M]-	357.18464858	193.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.