CID 3110154

352443-55-1

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]+ 409.263176 201.8
[M+Na]+ 431.245118 210.7
[M-H]- 407.248624 199.9
[M+NH4]+ 426.289723 211.3
[M+K]+ 447.219058 203.3
[M+H-H2O]+ 391.253160 193.2
[M+HCOO]- 453.254101 212.3
[M+CH3COO]- 467.269751 225.2
[M+Na-2H]- 429.230566 197.3
[M]+ 408.25535142 212.1
[M]- 408.25644858 212.1
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.