CID 3692682

476482-88-9

Structural Information

Molecular Formula
C18H22N8O3S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC(CC3)C(=O)N)CCSC4=NC=CC=N4
InChI
InChI=1S/C18H22N8O3S/c1-24-14-12(15(28)23-18(24)29)26(9-10-30-16-20-5-2-6-21-16)17(22-14)25-7-3-11(4-8-25)13(19)27/h2,5-6,11H,3-4,7-10H2,1H3,(H2,19,27)(H,23,28,29)
InChIKey
VJGWDFDTUGOACK-UHFFFAOYSA-N
Compound name
1-[3-methyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

430.15356 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16084 198.2
[M+Na]+ 453.14278 210.7
[M+NH4]+ 448.18738 200.9
[M+K]+ 469.11672 206.2
[M-H]- 429.14628 199.1
[M+Na-2H]- 451.12823 202.3
[M]+ 430.15301 200.2
[M]- 430.15411 200.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.