CID 942692

476481-35-3

Structural Information

Molecular Formula
C16H19N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCC3=CC=CC=C3)CCO
InChI
InChI=1S/C16H19N5O3/c1-20-13-12(14(23)19-16(20)24)21(9-10-22)15(18-13)17-8-7-11-5-3-2-4-6-11/h2-6,22H,7-10H2,1H3,(H,17,18)(H,19,23,24)
InChIKey
IMEWXMXYWOVSPI-UHFFFAOYSA-N
Compound name
7-(2-hydroxyethyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1488 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15608 176.7
[M+Na]+ 352.13802 187.6
[M-H]- 328.14152 178.0
[M+NH4]+ 347.18262 186.9
[M+K]+ 368.11196 180.5
[M+H-H2O]+ 312.14606 167.0
[M+HCOO]- 374.14700 195.8
[M+CH3COO]- 388.16265 207.5
[M+Na-2H]- 350.12347 181.0
[M]+ 329.14825 179.9
[M]- 329.14935 179.9
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.