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]+ 280.140426 163.9
[M+Na]+ 302.122368 175.2
[M-H]- 278.125874 164.1
[M+NH4]+ 297.166973 176.9
[M+K]+ 318.096308 169.9
[M+H-H2O]+ 262.130410 155.2
[M+HCOO]- 324.131351 179.9
[M+CH3COO]- 338.147001 174.5
[M+Na-2H]- 300.107816 164.2
[M]+ 279.13260142 165.0
[M]- 279.13369858 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.