CID 943297

476481-40-0

Structural Information

Molecular Formula
C12H17N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCC3)CCO
InChI
InChI=1S/C12H17N5O3/c1-15-9-8(10(19)14-12(15)20)17(6-7-18)11(13-9)16-4-2-3-5-16/h18H,2-7H2,1H3,(H,14,19,20)
InChIKey
XVAGOWMZWKFMQA-UHFFFAOYSA-N
Compound name
7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

279.13315 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14043 163.9
[M+Na]+ 302.12237 175.2
[M-H]- 278.12587 164.1
[M+NH4]+ 297.16697 176.9
[M+K]+ 318.09631 169.9
[M+H-H2O]+ 262.13041 155.2
[M+HCOO]- 324.13135 179.9
[M+CH3COO]- 338.14700 174.5
[M+Na-2H]- 300.10782 164.2
[M]+ 279.13260 165.0
[M]- 279.13370 165.0
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.