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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15608 177.9
[M+Na]+ 352.13802 189.7
[M-H]- 328.14152 179.7
[M+NH4]+ 347.18262 188.4
[M+K]+ 368.11196 182.6
[M+H-H2O]+ 312.14606 168.5
[M+HCOO]- 374.14700 196.9
[M+CH3COO]- 388.16265 208.9
[M+Na-2H]- 350.12347 181.4
[M]+ 329.14825 181.5
[M]- 329.14935 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.