CID 3064731

105522-57-4

Structural Information

Molecular Formula
C16H19N5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCO)CCOC3=CC=CC=C3
InChI
InChI=1S/C16H19N5O4/c1-20-13-12(14(23)19-16(20)24)21(15(18-13)17-7-9-22)8-10-25-11-5-3-2-4-6-11/h2-6,22H,7-10H2,1H3,(H,17,18)(H,19,23,24)
InChIKey
SMCLVHVZVVGNSQ-UHFFFAOYSA-N
Compound name
8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

345.1437 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15098 180.2
[M+Na]+ 368.13292 193.1
[M+NH4]+ 363.17752 184.0
[M+K]+ 384.10686 189.7
[M-H]- 344.13642 180.4
[M+Na-2H]- 366.11837 185.0
[M]+ 345.14315 181.7
[M]- 345.14425 181.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.