CID 5379806

(e)-8-(3,5-dimethoxystyryl)-7-methyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C22H28N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=CC(=C3)OC)OC)C
InChI
InChI=1S/C22H28N4O4/c1-6-10-25-20-19(21(27)26(11-7-2)22(25)28)24(3)18(23-20)9-8-15-12-16(29-4)14-17(13-15)30-5/h8-9,12-14H,6-7,10-11H2,1-5H3/b9-8+
InChIKey
IOYPKGGECGGACP-CMDGGOBGSA-N
Compound name
8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

412.21106 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.21834 203.4
[M+Na]+ 435.20028 218.6
[M+NH4]+ 430.24488 207.1
[M+K]+ 451.17422 213.1
[M-H]- 411.20378 204.2
[M+Na-2H]- 433.18573 207.2
[M]+ 412.21051 205.7
[M]- 412.21161 205.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe