CID 3110158

7-benzyl-3-methyl-8-(octylsulfanyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C21H28N4O2S
SMILES
CCCCCCCCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C21H28N4O2S/c1-3-4-5-6-7-11-14-28-21-22-18-17(19(26)23-20(27)24(18)2)25(21)15-16-12-9-8-10-13-16/h8-10,12-13H,3-7,11,14-15H2,1-2H3,(H,23,26,27)
InChIKey
CYFAFVHIKBXAOJ-UHFFFAOYSA-N
Compound name
7-benzyl-3-methyl-8-octylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1933 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20058 197.7
[M+Na]+ 423.18252 208.4
[M-H]- 399.18602 199.5
[M+NH4]+ 418.22712 207.0
[M+K]+ 439.15646 199.7
[M+H-H2O]+ 383.19056 188.2
[M+HCOO]- 445.19150 210.7
[M+CH3COO]- 459.20715 220.4
[M+Na-2H]- 421.16797 196.3
[M]+ 400.19275 205.9
[M]- 400.19385 205.9
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.