CID 1329

8-cyclopentyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C16H24N4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3
InChI
InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
InChIKey
FFBDFADSZUINTG-UHFFFAOYSA-N
Compound name
8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1566
References

2550
Patents

304.1899 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.19718 173.5
[M+Na]+ 327.17912 183.7
[M-H]- 303.18262 175.5
[M+NH4]+ 322.22372 187.7
[M+K]+ 343.15306 177.8
[M+H-H2O]+ 287.18716 164.6
[M+HCOO]- 349.18810 190.9
[M+CH3COO]- 363.20375 203.1
[M+Na-2H]- 325.16457 172.3
[M]+ 304.18935 175.8
[M]- 304.19045 175.8
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