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 203.1
[M+Na]+ 448.20675 217.3
[M+NH4]+ 443.25135 205.9
[M+K]+ 464.18069 213.3
[M-H]- 424.21025 204.0
[M+Na-2H]- 446.19220 208.0
[M]+ 425.21698 205.1
[M]- 425.21808 205.1
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.