CID 3110357

8-(heptylsulfanyl)-3-methyl-7-octyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C21H36N4O2S
SMILES
CCCCCCCCN1C2=C(N=C1SCCCCCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C21H36N4O2S/c1-4-6-8-10-11-13-15-25-17-18(24(3)20(27)23-19(17)26)22-21(25)28-16-14-12-9-7-5-2/h4-16H2,1-3H3,(H,23,26,27)
InChIKey
HORPFZMCGYMXCC-UHFFFAOYSA-N
Compound name
8-heptylsulfanyl-3-methyl-7-octylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.2559 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.26318 201.6
[M+Na]+ 431.24512 210.8
[M-H]- 407.24862 199.5
[M+NH4]+ 426.28972 211.1
[M+K]+ 447.21906 202.8
[M+H-H2O]+ 391.25316 192.7
[M+HCOO]- 453.25410 213.1
[M+CH3COO]- 467.26975 224.4
[M+Na-2H]- 429.23057 197.9
[M]+ 408.25535 212.3
[M]- 408.25645 212.3
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.