CID 6448800

(e)-8-(3,4-diethoxystyryl)-7-methyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C24H32N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OCC)OCC)C
InChI
InChI=1S/C24H32N4O4/c1-6-14-27-22-21(23(29)28(15-7-2)24(27)30)26(5)20(25-22)13-11-17-10-12-18(31-8-3)19(16-17)32-9-4/h10-13,16H,6-9,14-15H2,1-5H3/b13-11+
InChIKey
MKEUGAORWRCVPS-ACCUITESSA-N
Compound name
8-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

440.24237 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.24965 211.4
[M+Na]+ 463.23159 223.0
[M-H]- 439.23509 215.0
[M+NH4]+ 458.27619 219.4
[M+K]+ 479.20553 216.1
[M+H-H2O]+ 423.23963 200.5
[M+HCOO]- 485.24057 229.7
[M+CH3COO]- 499.25622 234.7
[M+Na-2H]- 461.21704 209.3
[M]+ 440.24182 223.1
[M]- 440.24292 223.1
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