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]+ 330.156076 176.7
[M+Na]+ 352.138018 187.6
[M-H]- 328.141524 178.0
[M+NH4]+ 347.182623 186.9
[M+K]+ 368.111958 180.5
[M+H-H2O]+ 312.146060 167.0
[M+HCOO]- 374.147001 195.8
[M+CH3COO]- 388.162651 207.5
[M+Na-2H]- 350.123466 181.0
[M]+ 329.14825142 179.9
[M]- 329.14934858 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.