CID 3110150

8-hexylsulfanyl-3-methyl-7-(3-methyl-butyl)-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C17H28N4O2S
SMILES
CCCCCCSC1=NC2=C(N1CCC(C)C)C(=O)NC(=O)N2C
InChI
InChI=1S/C17H28N4O2S/c1-5-6-7-8-11-24-17-18-14-13(21(17)10-9-12(2)3)15(22)19-16(23)20(14)4/h12H,5-11H2,1-4H3,(H,19,22,23)
InChIKey
GRUYOIPVFDWJNK-UHFFFAOYSA-N
Compound name
8-hexylsulfanyl-3-methyl-7-(3-methylbutyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1933 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20058 188.3
[M+Na]+ 375.18252 200.0
[M+NH4]+ 370.22712 192.9
[M+K]+ 391.15646 193.4
[M-H]- 351.18602 186.8
[M+Na-2H]- 373.16797 189.2
[M]+ 352.19275 189.8
[M]- 352.19385 189.8
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.