CID 6448863

(e)-1,3-diethyl-8-(3,4-methylenedioxystyryl)xanthine

Structural Information

Molecular Formula
C18H18N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C18H18N4O4/c1-3-21-16-15(17(23)22(4-2)18(21)24)19-14(20-16)8-6-11-5-7-12-13(9-11)26-10-25-12/h5-9H,3-4,10H2,1-2H3,(H,19,20)/b8-6+
InChIKey
BEISWQPCJGTGMT-SOFGYWHQSA-N
Compound name
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

354.1328 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14008 184.4
[M+Na]+ 377.12202 197.3
[M-H]- 353.12552 189.6
[M+NH4]+ 372.16662 194.9
[M+K]+ 393.09596 192.5
[M+H-H2O]+ 337.13006 176.0
[M+HCOO]- 399.13100 200.7
[M+CH3COO]- 413.14665 195.4
[M+Na-2H]- 375.10747 185.4
[M]+ 354.13225 191.2
[M]- 354.13335 191.2
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