CID 6448781

(e)-8-(2,4-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=C(C=C3)OC)OC)C
InChI
InChI=1S/C22H28N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)14-17(15)30-5/h8-11,14H,6-7,12-13H2,1-5H3/b11-9+
InChIKey
IRFCNWTWPGGCAZ-PKNBQFBNSA-N
Compound name
8-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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 202.6
[M+Na]+ 435.20028 215.2
[M-H]- 411.20378 206.6
[M+NH4]+ 430.24488 211.7
[M+K]+ 451.17422 208.6
[M+H-H2O]+ 395.20832 192.1
[M+HCOO]- 457.20926 221.6
[M+CH3COO]- 471.22491 229.0
[M+Na-2H]- 433.18573 201.6
[M]+ 412.21051 213.7
[M]- 412.21161 213.7
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