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 201.5
[M+Na]+ 453.14278 211.5
[M-H]- 429.14628 202.8
[M+NH4]+ 448.18738 204.2
[M+K]+ 469.11672 202.7
[M+H-H2O]+ 413.15082 191.2
[M+HCOO]- 475.15176 208.4
[M+CH3COO]- 489.16741 207.8
[M+Na-2H]- 451.12823 199.9
[M]+ 430.15301 202.5
[M]- 430.15411 202.5
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.