CID 3110148

7-hexadecyl-3-methyl-8-(nonylsulfanyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C31H56N4O2S
SMILES
CCCCCCCCCCCCCCCCN1C2=C(N=C1SCCCCCCCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C31H56N4O2S/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-35-27-28(34(3)30(37)33-29(27)36)32-31(35)38-26-24-22-20-11-9-7-5-2/h4-26H2,1-3H3,(H,33,36,37)
InChIKey
AUAGIKDXYLZTTQ-UHFFFAOYSA-N
Compound name
7-hexadecyl-3-methyl-8-nonylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.4124 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.41968 241.6
[M+Na]+ 571.40162 246.1
[M-H]- 547.40512 237.5
[M+NH4]+ 566.44622 245.2
[M+K]+ 587.37556 236.0
[M+H-H2O]+ 531.40966 230.8
[M+HCOO]- 593.41060 249.7
[M+CH3COO]- 607.42625 252.7
[M+Na-2H]- 569.38707 233.5
[M]+ 548.41185 255.6
[M]- 548.41295 255.6
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.