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]+ 320.208116 180.0
[M+Na]+ 342.190058 190.8
[M-H]- 318.193564 181.5
[M+NH4]+ 337.234663 191.0
[M+K]+ 358.163998 184.9
[M+H-H2O]+ 302.198100 169.4
[M+HCOO]- 364.199041 195.0
[M+CH3COO]- 378.214691 210.0
[M+Na-2H]- 340.175506 180.0
[M]+ 319.20029142 182.6
[M]- 319.20138858 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.