CID 3101177

7-benzyl-3-methyl-8-(pentylsulfanyl)-3,7-dihydro-1h-purine-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]+ 359.153636 185.2
[M+Na]+ 381.135578 197.4
[M-H]- 357.139084 187.6
[M+NH4]+ 376.180183 196.3
[M+K]+ 397.109518 189.2
[M+H-H2O]+ 341.143620 176.3
[M+HCOO]- 403.144561 199.2
[M+CH3COO]- 417.160211 195.3
[M+Na-2H]- 379.121026 185.2
[M]+ 358.14581142 192.4
[M]- 358.14690858 192.4
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.