CID 3110147

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

Structural Information

Molecular Formula
C30H54N4O2S
SMILES
CCCCCCCCCCCCCCCCN1C2=C(N=C1SCCCCCCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C30H54N4O2S/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-34-26-27(33(3)29(36)32-28(26)35)31-30(34)37-25-23-21-11-9-7-5-2/h4-25H2,1-3H3,(H,32,35,36)
InChIKey
MUCCUFPFBDHFIE-UHFFFAOYSA-N
Compound name
7-hexadecyl-3-methyl-8-octylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.3967 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.40398 237.7
[M+Na]+ 557.38592 242.7
[M-H]- 533.38942 233.8
[M+NH4]+ 552.43052 241.9
[M+K]+ 573.35986 232.8
[M+H-H2O]+ 517.39396 227.1
[M+HCOO]- 579.39490 246.2
[M+CH3COO]- 593.41055 250.0
[M+Na-2H]- 555.37137 230.1
[M]+ 534.39615 251.4
[M]- 534.39725 251.4
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.