CID 6448785

(e)-8-(2,3-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=C(C(=CC=C3)OC)OC)C
InChI
InChI=1S/C22H28N4O4/c1-6-13-25-20-18(21(27)26(14-7-2)22(25)28)24(3)17(23-20)12-11-15-9-8-10-16(29-4)19(15)30-5/h8-12H,6-7,13-14H2,1-5H3/b12-11+
InChIKey
LWLQTEDROOYMGL-VAWYXSNFSA-N
Compound name
8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
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

No literature data available for this compound.

Patent stripe

patents stripe