CID 3101177

7-benzyl-3-methyl-8-pentylsulfanylpurine-2,6-dione

Structural Information

Molecular Formula
C18H22N4O2S
SMILES
CCCCCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C18H22N4O2S/c1-3-4-8-11-25-18-19-15-14(16(23)20-17(24)21(15)2)22(18)12-13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,20,23,24)
InChIKey
RIFNPYOIRYZGNV-UHFFFAOYSA-N
Compound name
7-benzyl-3-methyl-8-pentylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.14636 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15364 186.5
[M+Na]+ 381.13558 201.5
[M+NH4]+ 376.18018 192.3
[M+K]+ 397.10952 193.3
[M-H]- 357.13908 188.1
[M+Na-2H]- 379.12103 191.7
[M]+ 358.14581 189.5
[M]- 358.14691 189.5
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.