CID 3110356

8-hexylsulfanyl-3-methyl-7-octylpurine-2,6-dione

Structural Information

Molecular Formula
C20H34N4O2S
SMILES
CCCCCCCCN1C2=C(N=C1SCCCCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C20H34N4O2S/c1-4-6-8-10-11-12-14-24-16-17(23(3)19(26)22-18(16)25)21-20(24)27-15-13-9-7-5-2/h4-15H2,1-3H3,(H,22,25,26)
InChIKey
HVBCCTJSHRIBML-UHFFFAOYSA-N
Compound name
8-hexylsulfanyl-3-methyl-7-octylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.24023 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.24751 197.4
[M+Na]+ 417.22945 207.1
[M-H]- 393.23295 195.5
[M+NH4]+ 412.27405 207.5
[M+K]+ 433.20339 199.4
[M+H-H2O]+ 377.23749 188.8
[M+HCOO]- 439.23843 209.3
[M+CH3COO]- 453.25408 221.5
[M+Na-2H]- 415.21490 194.3
[M]+ 394.23968 207.9
[M]- 394.24078 207.9
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.