CID 3110154

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

Structural Information

Molecular Formula
C21H36N4O2S
SMILES
CCCCCCCCCCSC1=NC2=C(N1CCC(C)C)C(=O)NC(=O)N2C
InChI
InChI=1S/C21H36N4O2S/c1-5-6-7-8-9-10-11-12-15-28-21-22-18-17(25(21)14-13-16(2)3)19(26)23-20(27)24(18)4/h16H,5-15H2,1-4H3,(H,23,26,27)
InChIKey
BUEJRHYFCCNYEK-UHFFFAOYSA-N
Compound name
8-decylsulfanyl-3-methyl-7-(3-methylbutyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.2559 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.26318 205.3
[M+Na]+ 431.24512 216.1
[M+NH4]+ 426.28972 209.2
[M+K]+ 447.21906 208.6
[M-H]- 407.24862 203.6
[M+Na-2H]- 429.23057 205.2
[M]+ 408.25535 206.5
[M]- 408.25645 206.5
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.