CID 3120054

332033-59-7

Structural Information

Molecular Formula
C15H24N4O3S
SMILES
CCCCCCN1C2=C(N=C1SCC(C)O)N(C(=O)NC2=O)C
InChI
InChI=1S/C15H24N4O3S/c1-4-5-6-7-8-19-11-12(16-15(19)23-9-10(2)20)18(3)14(22)17-13(11)21/h10,20H,4-9H2,1-3H3,(H,17,21,22)
InChIKey
FJVRIHZNASGYGE-UHFFFAOYSA-N
Compound name
7-hexyl-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.15692 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16420 179.7
[M+Na]+ 363.14614 190.6
[M-H]- 339.14964 177.5
[M+NH4]+ 358.19074 191.1
[M+K]+ 379.12008 184.2
[M+H-H2O]+ 323.15418 172.4
[M+HCOO]- 385.15512 190.9
[M+CH3COO]- 399.17077 207.7
[M+Na-2H]- 361.13159 177.7
[M]+ 340.15637 187.5
[M]- 340.15747 187.5
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.