CID 3110159

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

Structural Information

Molecular Formula
C23H32N4O2S
SMILES
CCCCCCCCCCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C23H32N4O2S/c1-3-4-5-6-7-8-9-13-16-30-23-24-20-19(21(28)25-22(29)26(20)2)27(23)17-18-14-11-10-12-15-18/h10-12,14-15H,3-9,13,16-17H2,1-2H3,(H,25,28,29)
InChIKey
XAQDNLCMSRRLLR-UHFFFAOYSA-N
Compound name
7-benzyl-8-decylsulfanyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.2246 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.23188 205.9
[M+Na]+ 451.21382 215.7
[M-H]- 427.21732 207.3
[M+NH4]+ 446.25842 214.1
[M+K]+ 467.18776 206.6
[M+H-H2O]+ 411.22186 196.0
[M+HCOO]- 473.22280 218.2
[M+CH3COO]- 487.23845 226.1
[M+Na-2H]- 449.19927 203.6
[M]+ 428.22405 214.7
[M]- 428.22515 214.7
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.