CID 941512

476481-52-4

Structural Information

Molecular Formula

C₁₆H₁₉N₅O₃

SMILES

CC1=CC=C(C=C1)CNC2=NC3=C(N2CCO)C(=O)NC(=O)N3C

InChI

InChI=1S/C16H19N5O3/c1-10-3-5-11(6-4-10)9-17-15-18-13-12(21(15)7-8-22)14(23)19-16(24)20(13)2/h3-6,22H,7-9H2,1-2H3,(H,17,18)(H,19,23,24)

InChIKey

YBERXWZYZALHSL-UHFFFAOYSA-N

Compound name

7-(2-hydroxyethyl)-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.1488 Da
Monoisotopic Mass: 0.8
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]+	330.156076	177.9
[M+Na]+	352.138018	189.7
[M-H]-	328.141524	179.7
[M+NH4]+	347.182623	188.4
[M+K]+	368.111958	182.6
[M+H-H2O]+	312.146060	168.5
[M+HCOO]-	374.147001	196.9
[M+CH3COO]-	388.162651	208.9
[M+Na-2H]-	350.123466	181.4
[M]+	329.14825142	181.5
[M]-	329.14934858	181.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.