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

29
Patents

292.15353 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.16081 167.1
[M+Na]+ 315.14275 179.5
[M-H]- 291.14625 167.6
[M+NH4]+ 310.18735 181.0
[M+K]+ 331.11669 175.1
[M+H-H2O]+ 275.15079 158.6
[M+HCOO]- 337.15173 186.7
[M+CH3COO]- 351.16738 205.1
[M+Na-2H]- 313.12820 169.2
[M]+ 292.15298 175.2
[M]- 292.15408 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