CID 2984

Denbufylline

Structural Information

Molecular Formula
C16H24N4O3
SMILES
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CC(=O)C
InChI
InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3
InChIKey
HJPRDDKCXVCFOH-UHFFFAOYSA-N
Compound name
1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

40
References

2572
Patents

320.18484 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19212 176.1
[M+Na]+ 343.17406 187.6
[M-H]- 319.17756 176.3
[M+NH4]+ 338.21866 188.9
[M+K]+ 359.14800 182.8
[M+H-H2O]+ 303.18210 167.3
[M+HCOO]- 365.18304 195.0
[M+CH3COO]- 379.19869 211.0
[M+Na-2H]- 341.15951 177.2
[M]+ 320.18429 184.9
[M]- 320.18539 184.9
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

patents stripe