CID 6448779

(e)-8-(2,4-dimethoxy-3-methylstyryl)-7-methyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C23H30N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=C(C(=C(C=C3)OC)C)OC)C
InChI
InChI=1S/C23H30N4O4/c1-7-13-26-21-19(22(28)27(14-8-2)23(26)29)25(4)18(24-21)12-10-16-9-11-17(30-5)15(3)20(16)31-6/h9-12H,7-8,13-14H2,1-6H3/b12-10+
InChIKey
IIVLGLJKIYHOOI-ZRDIBKRKSA-N
Compound name
8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

426.2267 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.23398 207.2
[M+Na]+ 449.21592 220.2
[M-H]- 425.21942 211.4
[M+NH4]+ 444.26052 216.1
[M+K]+ 465.18986 213.5
[M+H-H2O]+ 409.22396 196.8
[M+HCOO]- 471.22490 225.8
[M+CH3COO]- 485.24055 233.2
[M+Na-2H]- 447.20137 204.9
[M]+ 426.22615 219.0
[M]- 426.22725 219.0
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