CID 6448778

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

Structural Information

Molecular Formula
C22H28N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=C(C(=C(C=C3)OC)C)OC
InChI
InChI=1S/C22H28N4O4/c1-6-12-25-20-18(21(27)26(13-7-2)22(25)28)23-17(24-20)11-9-15-8-10-16(29-4)14(3)19(15)30-5/h8-11H,6-7,12-13H2,1-5H3,(H,23,24)/b11-9+
InChIKey
YFKCKLWMHCNBPO-PKNBQFBNSA-N
Compound name
8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

412.21106 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.21834 204.1
[M+Na]+ 435.20028 218.8
[M+NH4]+ 430.24488 207.5
[M+K]+ 451.17422 213.5
[M-H]- 411.20378 204.4
[M+Na-2H]- 433.18573 207.2
[M]+ 412.21051 206.1
[M]- 412.21161 206.1
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