CID 3110129

7-hexadecyl-3-methyl-8-propylsulfanyl-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C25H44N4O2S
SMILES
CCCCCCCCCCCCCCCCN1C2=C(N=C1SCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C25H44N4O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-21-22(26-25(29)32-20-5-2)28(3)24(31)27-23(21)30/h4-20H2,1-3H3,(H,27,30,31)
InChIKey
ZHOSKUYHYDCFTR-UHFFFAOYSA-N
Compound name
7-hexadecyl-3-methyl-8-propylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.3185 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32578 217.9
[M+Na]+ 487.30772 225.2
[M-H]- 463.31122 215.0
[M+NH4]+ 482.35232 225.0
[M+K]+ 503.28166 216.4
[M+H-H2O]+ 447.31576 208.2
[M+HCOO]- 509.31670 228.0
[M+CH3COO]- 523.33235 235.8
[M+Na-2H]- 485.29317 212.4
[M]+ 464.31795 229.9
[M]- 464.31905 229.9
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.