CID 3110145

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

Structural Information

Molecular Formula
C28H50N4O2S
SMILES
CCCCCCCCCCCCCCCCN1C2=C(N=C1SCCCCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C28H50N4O2S/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-22-32-24-25(31(3)27(34)30-26(24)33)29-28(32)35-23-21-9-7-5-2/h4-23H2,1-3H3,(H,30,33,34)
InChIKey
ROLLXNBRPZKSBC-UHFFFAOYSA-N
Compound name
7-hexadecyl-8-hexylsulfanyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.36545 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.37273 229.8
[M+Na]+ 529.35467 235.8
[M-H]- 505.35817 226.3
[M+NH4]+ 524.39927 235.2
[M+K]+ 545.32861 226.3
[M+H-H2O]+ 489.36271 219.6
[M+HCOO]- 551.36365 239.0
[M+CH3COO]- 565.37930 244.3
[M+Na-2H]- 527.34012 223.1
[M]+ 506.36490 242.9
[M]- 506.36600 242.9
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.