CID 3110352

7-benzyl-8-(dodecylsulfanyl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C25H36N4O2S
SMILES
CCCCCCCCCCCCSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C25H36N4O2S/c1-3-4-5-6-7-8-9-10-11-15-18-32-25-26-22-21(23(30)27-24(31)28(22)2)29(25)19-20-16-13-12-14-17-20/h12-14,16-17H,3-11,15,18-19H2,1-2H3,(H,27,30,31)
InChIKey
NTIFCVKMZOGYNE-UHFFFAOYSA-N
Compound name
7-benzyl-8-dodecylsulfanyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.2559 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.26318 214.1
[M+Na]+ 479.24512 222.8
[M-H]- 455.24862 215.1
[M+NH4]+ 474.28972 221.0
[M+K]+ 495.21906 213.4
[M+H-H2O]+ 439.25316 203.7
[M+HCOO]- 501.25410 225.7
[M+CH3COO]- 515.26975 231.8
[M+Na-2H]- 477.23057 210.9
[M]+ 456.25535 223.5
[M]- 456.25645 223.5
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.