CID 3120038

7-hexyl-8-(isopentylsulfanyl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C17H28N4O2S
SMILES
CCCCCCN1C2=C(N=C1SCCC(C)C)N(C(=O)NC2=O)C
InChI
InChI=1S/C17H28N4O2S/c1-5-6-7-8-10-21-13-14(20(4)16(23)19-15(13)22)18-17(21)24-11-9-12(2)3/h12H,5-11H2,1-4H3,(H,19,22,23)
InChIKey
XOXYDAWGIBQJCF-UHFFFAOYSA-N
Compound name
7-hexyl-3-methyl-8-(3-methylbutylsulfanyl)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 185.0
[M+Na]+ 375.18252 195.8
[M-H]- 351.18602 183.8
[M+NH4]+ 370.22712 196.8
[M+K]+ 391.15646 189.2
[M+H-H2O]+ 335.19056 177.2
[M+HCOO]- 397.19150 196.8
[M+CH3COO]- 411.20715 213.7
[M+Na-2H]- 373.16797 182.3
[M]+ 352.19275 193.9
[M]- 352.19385 193.9
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.