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
4
Annotation Hits

1565
References

2511
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 173.3
[M+Na]+ 327.17912 185.2
[M+NH4]+ 322.22372 178.7
[M+K]+ 343.15306 182.8
[M-H]- 303.18262 173.4
[M+Na-2H]- 325.16457 176.3
[M]+ 304.18935 174.7
[M]- 304.19045 174.7
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