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 178.8
[M+Na]+ 368.13292 189.3
[M-H]- 344.13642 180.1
[M+NH4]+ 363.17752 188.2
[M+K]+ 384.10686 183.0
[M+H-H2O]+ 328.14096 168.9
[M+HCOO]- 390.14190 198.0
[M+CH3COO]- 404.15755 209.8
[M+Na-2H]- 366.11837 183.3
[M]+ 345.14315 183.3
[M]- 345.14425 183.3
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.