CID 3404507

476482-47-0

Structural Information

Molecular Formula
C19H24N8O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC(CC3)C(=O)N)CCSC4=NC=CC=N4
InChI
InChI=1S/C19H24N8O3S/c1-24-15-13(16(29)25(2)19(24)30)27(10-11-31-17-21-6-3-7-22-17)18(23-15)26-8-4-12(5-9-26)14(20)28/h3,6-7,12H,4-5,8-11H2,1-2H3,(H2,20,28)
InChIKey
SQGLOBWSCURHFG-UHFFFAOYSA-N
Compound name
1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.16922 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.17650 207.6
[M+Na]+ 467.15844 218.3
[M-H]- 443.16194 210.3
[M+NH4]+ 462.20304 210.5
[M+K]+ 483.13238 210.0
[M+H-H2O]+ 427.16648 196.9
[M+HCOO]- 489.16742 215.4
[M+CH3COO]- 503.18307 214.3
[M+Na-2H]- 465.14389 204.8
[M]+ 444.16867 210.9
[M]- 444.16977 210.9
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.