CID 3053832

Brn 1190114

Structural Information

Molecular Formula
C21H27N7O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCN3CCN(CC3)C(=O)C4=CN=CC=C4
InChI
InChI=1S/C21H27N7O3/c1-24-18-17(20(30)25(2)21(24)31)28(15-23-18)9-4-3-8-26-10-12-27(13-11-26)19(29)16-6-5-7-22-14-16/h5-7,14-15H,3-4,8-13H2,1-2H3
InChIKey
RZSQJIOXSCUDJL-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]butyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.21753 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.22481 207.5
[M+Na]+ 448.20675 216.7
[M-H]- 424.21025 209.5
[M+NH4]+ 443.25135 210.4
[M+K]+ 464.18069 208.9
[M+H-H2O]+ 408.21479 194.0
[M+HCOO]- 470.21573 218.3
[M+CH3COO]- 484.23138 214.0
[M+Na-2H]- 446.19220 206.0
[M]+ 425.21698 209.8
[M]- 425.21808 209.8
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.