CID 6448781

1h-purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (e)-

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

8
Patents

412.21106 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.218336 202.6
[M+Na]+ 435.200278 215.2
[M-H]- 411.203784 206.6
[M+NH4]+ 430.244883 211.7
[M+K]+ 451.174218 208.6
[M+H-H2O]+ 395.208320 192.1
[M+HCOO]- 457.209261 221.6
[M+CH3COO]- 471.224911 229.0
[M+Na-2H]- 433.185726 201.6
[M]+ 412.21051142 213.7
[M]- 412.21160858 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