CID 6448886

(e)-1,3-diethyl-8-(4-methoxy-3-methylstyryl)xanthine

Structural Information

Molecular Formula
C19H22N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=C(C=C3)OC)C
InChI
InChI=1S/C19H22N4O3/c1-5-22-17-16(18(24)23(6-2)19(22)25)20-15(21-17)10-8-13-7-9-14(26-4)12(3)11-13/h7-11H,5-6H2,1-4H3,(H,20,21)/b10-8+
InChIKey
FZMMLLRHOWGFLZ-CSKARUKUSA-N
Compound name
1,3-diethyl-8-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

354.1692 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17648 187.1
[M+Na]+ 377.15842 200.1
[M-H]- 353.16192 189.9
[M+NH4]+ 372.20302 197.8
[M+K]+ 393.13236 192.6
[M+H-H2O]+ 337.16646 177.4
[M+HCOO]- 399.16740 205.6
[M+CH3COO]- 413.18305 214.6
[M+Na-2H]- 375.14387 187.7
[M]+ 354.16865 193.7
[M]- 354.16975 193.7
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