CID 3053830

Brn 1187437

Structural Information

Molecular Formula
C19H23N7O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C(=O)C4=CN=CC=C4
InChI
InChI=1S/C19H23N7O3/c1-22-16-15(18(28)23(2)19(22)29)26(13-21-16)11-8-24-6-9-25(10-7-24)17(27)14-4-3-5-20-12-14/h3-5,12-13H,6-11H2,1-2H3
InChIKey
NXQCELSBZYDWOQ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.18625 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.19353 199.5
[M+Na]+ 420.17547 209.6
[M-H]- 396.17897 201.8
[M+NH4]+ 415.22007 203.5
[M+K]+ 436.14941 202.1
[M+H-H2O]+ 380.18351 186.4
[M+HCOO]- 442.18445 210.9
[M+CH3COO]- 456.20010 206.8
[M+Na-2H]- 418.16092 198.9
[M]+ 397.18570 201.1
[M]- 397.18680 201.1
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.