CID 3059109

1h-purine-2,6-dione, 3,7-dihydro-3-methyl-1-(4-oxopentyl)-7-propyl-

Structural Information

Molecular Formula
C14H20N4O3
SMILES
CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCC(=O)C
InChI
InChI=1S/C14H20N4O3/c1-4-7-17-9-15-12-11(17)13(20)18(14(21)16(12)3)8-5-6-10(2)19/h9H,4-8H2,1-3H3
InChIKey
ARZOGANVDPBFCO-UHFFFAOYSA-N
Compound name
3-methyl-1-(4-oxopentyl)-7-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

292.15353 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.160806 167.1
[M+Na]+ 315.142748 179.5
[M-H]- 291.146254 167.6
[M+NH4]+ 310.187353 181.0
[M+K]+ 331.116688 175.1
[M+H-H2O]+ 275.150790 158.6
[M+HCOO]- 337.151731 186.7
[M+CH3COO]- 351.167381 205.1
[M+Na-2H]- 313.128196 169.2
[M]+ 292.15298142 175.2
[M]- 292.15407858 175.2
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