CID 206644

28345-96-2

Structural Information

Molecular Formula
C15H17N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CC3=CN=CC=C3)CCO
InChI
InChI=1S/C15H17N5O3/c1-18-13-12(14(22)19(2)15(18)23)20(6-7-21)11(17-13)8-10-4-3-5-16-9-10/h3-5,9,21H,6-8H2,1-2H3
InChIKey
VHTUHGNVVZPWGO-UHFFFAOYSA-N
Compound name
7-(2-hydroxyethyl)-1,3-dimethyl-8-(pyridin-3-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

315.13315 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.14043 174.2
[M+Na]+ 338.12237 189.8
[M+NH4]+ 333.16697 178.8
[M+K]+ 354.09631 185.7
[M-H]- 314.12587 174.5
[M+Na-2H]- 336.10782 179.8
[M]+ 315.13260 176.4
[M]- 315.13370 176.4
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

patents stripe