CID 853502

1,3-dimethyl-8-(piperidin-1-ylmethyl)-7-propyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C16H25N5O2
SMILES
CCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCCCC3
InChI
InChI=1S/C16H25N5O2/c1-4-8-21-12(11-20-9-6-5-7-10-20)17-14-13(21)15(22)19(3)16(23)18(14)2/h4-11H2,1-3H3
InChIKey
OBGWCILBJAEVRE-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(piperidin-1-ylmethyl)-7-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.20084 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.20812 180.0
[M+Na]+ 342.19006 190.8
[M-H]- 318.19356 181.5
[M+NH4]+ 337.23466 191.0
[M+K]+ 358.16400 184.9
[M+H-H2O]+ 302.19810 169.4
[M+HCOO]- 364.19904 195.0
[M+CH3COO]- 378.21469 210.0
[M+Na-2H]- 340.17551 180.0
[M]+ 319.20029 182.6
[M]- 319.20139 182.6
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

No patent data available for this compound.