CID 3054140

70919-91-4

Structural Information

Molecular Formula
C23H30N6O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC
InChI
InChI=1S/C23H30N6O6/c1-25-20-18(22(31)26(2)23(25)32)29(14-24-20)11-8-27-6-9-28(10-7-27)21(30)15-12-16(33-3)19(35-5)17(13-15)34-4/h12-14H,6-11H2,1-5H3
InChIKey
JZCMOCLJBUKZPC-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.2227 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.22998 219.6
[M+Na]+ 509.21192 229.3
[M-H]- 485.21542 223.8
[M+NH4]+ 504.25652 221.7
[M+K]+ 525.18586 224.1
[M+H-H2O]+ 469.21996 207.0
[M+HCOO]- 531.22090 231.3
[M+CH3COO]- 545.23655 241.5
[M+Na-2H]- 507.19737 215.8
[M]+ 486.22215 227.3
[M]- 486.22325 227.3
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

No patent data available for this compound.