CID 3101149

7-decyl-3-methyl-8-[(2-oxo-2-phenylethyl)sulfanyl]-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C24H32N4O3S
SMILES
CCCCCCCCCCN1C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C24H32N4O3S/c1-3-4-5-6-7-8-9-13-16-28-20-21(27(2)23(31)26-22(20)30)25-24(28)32-17-19(29)18-14-11-10-12-15-18/h10-12,14-15H,3-9,13,16-17H2,1-2H3,(H,26,30,31)
InChIKey
RLIYPOUGWFRVPX-UHFFFAOYSA-N
Compound name
7-decyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.2195 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22678 214.0
[M+Na]+ 479.20872 226.8
[M+NH4]+ 474.25332 217.8
[M+K]+ 495.18266 218.6
[M-H]- 455.21222 214.4
[M+Na-2H]- 477.19417 217.0
[M]+ 456.21895 216.2
[M]- 456.22005 216.2
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.