CID 6448910

(e)-1,3-diethyl-8-(alpha-methylstyryl)xanthine

Structural Information

Molecular Formula
C18H20N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C(=C/C3=CC=CC=C3)/C
InChI
InChI=1S/C18H20N4O2/c1-4-21-16-14(17(23)22(5-2)18(21)24)19-15(20-16)12(3)11-13-9-7-6-8-10-13/h6-11H,4-5H2,1-3H3,(H,19,20)/b12-11+
InChIKey
JXLRMWITUUCWBG-VAWYXSNFSA-N
Compound name
1,3-diethyl-8-[(E)-1-phenylprop-1-en-2-yl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

324.15863 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16591 178.7
[M+Na]+ 347.14785 190.4
[M-H]- 323.15135 181.1
[M+NH4]+ 342.19245 190.2
[M+K]+ 363.12179 182.9
[M+H-H2O]+ 307.15589 169.0
[M+HCOO]- 369.15683 196.5
[M+CH3COO]- 383.17248 207.8
[M+Na-2H]- 345.13330 180.3
[M]+ 324.15808 182.2
[M]- 324.15918 182.2
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

patents stripe