CID 6448877

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

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCCOC1=CC=C(C=C1)/C=C/C2=NC3=C(N2C)C(=O)N(C(=O)N3CC)CC
InChI
InChI=1S/C21H26N4O3/c1-5-14-28-16-11-8-15(9-12-16)10-13-17-22-19-18(23(17)4)20(26)25(7-3)21(27)24(19)6-2/h8-13H,5-7,14H2,1-4H3/b13-10+
InChIKey
DXJUOFIXNGIKFE-JLHYYAGUSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-2-(4-propoxyphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

382.2005 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.207776 195.3
[M+Na]+ 405.189718 207.8
[M-H]- 381.193224 199.1
[M+NH4]+ 400.234323 205.6
[M+K]+ 421.163658 200.7
[M+H-H2O]+ 365.197760 184.8
[M+HCOO]- 427.198701 214.6
[M+CH3COO]- 441.214351 222.7
[M+Na-2H]- 403.175166 195.4
[M]+ 382.19995142 204.3
[M]- 382.20104858 204.3
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