CID 6448970

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

Structural Information

Molecular Formula
C24H28N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)CC#C
InChI
InChI=1S/C24H28N4O4/c1-6-13-26-20(12-10-17-9-11-18(31-4)19(16-17)32-5)25-22-21(26)23(29)28(15-8-3)24(30)27(22)14-7-2/h1,9-12,16H,7-8,13-15H2,2-5H3/b12-10+
InChIKey
PMZASEDWDGZJHK-ZRDIBKRKSA-N
Compound name
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7-prop-2-ynylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

436.21106 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.218336 202.7
[M+Na]+ 459.200278 215.2
[M-H]- 435.203784 202.6
[M+NH4]+ 454.244883 208.7
[M+K]+ 475.174218 206.8
[M+H-H2O]+ 419.208320 185.3
[M+HCOO]- 481.209261 214.9
[M+CH3COO]- 495.224911 235.7
[M+Na-2H]- 457.185726 199.6
[M]+ 436.21051142 206.2
[M]- 436.21160858 206.2
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