CID 3053831

Brn 1187854

Structural Information

Molecular Formula
C20H25N7O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN3CCN(CC3)C(=O)C4=CN=CC=C4
InChI
InChI=1S/C20H25N7O3/c1-23-17-16(19(29)24(2)20(23)30)27(14-22-17)8-4-7-25-9-11-26(12-10-25)18(28)15-5-3-6-21-13-15/h3,5-6,13-14H,4,7-12H2,1-2H3
InChIKey
CJQCQRHFKCELJM-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.20187 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.20915 203.5
[M+Na]+ 434.19109 213.2
[M-H]- 410.19459 205.7
[M+NH4]+ 429.23569 206.9
[M+K]+ 450.16503 205.5
[M+H-H2O]+ 394.19913 190.2
[M+HCOO]- 456.20007 214.6
[M+CH3COO]- 470.21572 210.4
[M+Na-2H]- 432.17654 202.5
[M]+ 411.20132 205.4
[M]- 411.20242 205.4
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.