CID 3113204

8-[(4-chlorobenzyl)sulfanyl]-7-hexadecyl-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C29H43ClN4O2S
SMILES
CCCCCCCCCCCCCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C
InChI
InChI=1S/C29H43ClN4O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-34-25-26(33(2)28(36)32-27(25)35)31-29(34)37-22-23-17-19-24(30)20-18-23/h17-20H,3-16,21-22H2,1-2H3,(H,32,35,36)
InChIKey
JEHQHAXBRDPSNW-UHFFFAOYSA-N
Compound name
8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.27954 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.28682 236.0
[M+Na]+ 569.26876 244.0
[M-H]- 545.27226 236.3
[M+NH4]+ 564.31336 240.3
[M+K]+ 585.24270 232.8
[M+H-H2O]+ 529.27680 225.3
[M+HCOO]- 591.27774 241.4
[M+CH3COO]- 605.29339 247.6
[M+Na-2H]- 567.25421 229.8
[M]+ 546.27899 248.8
[M]- 546.28009 248.8
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.