CID 3054141

Brn 0598215

Structural Information

Molecular Formula
C24H32N6O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN3CCN(CC3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC
InChI
InChI=1S/C24H32N6O6/c1-26-21-19(23(32)27(2)24(26)33)30(15-25-21)8-6-7-28-9-11-29(12-10-28)22(31)16-13-17(34-3)20(36-5)18(14-16)35-4/h13-15H,6-12H2,1-5H3
InChIKey
DYYMXDALNCHVJE-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.23834 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.24562 223.6
[M+Na]+ 523.22756 232.9
[M-H]- 499.23106 227.6
[M+NH4]+ 518.27216 225.2
[M+K]+ 539.20150 227.5
[M+H-H2O]+ 483.23560 210.9
[M+HCOO]- 545.23654 235.0
[M+CH3COO]- 559.25219 244.2
[M+Na-2H]- 521.21301 219.4
[M]+ 500.23779 231.6
[M]- 500.23889 231.6
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

No patent data available for this compound.