CID 3113037

7-(4-chlorobenzyl)-8-(dodecylsulfanyl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C25H35ClN4O2S
SMILES
CCCCCCCCCCCCSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C25H35ClN4O2S/c1-3-4-5-6-7-8-9-10-11-12-17-33-25-27-22-21(23(31)28-24(32)29(22)2)30(25)18-19-13-15-20(26)16-14-19/h13-16H,3-12,17-18H2,1-2H3,(H,28,31,32)
InChIKey
SDMAXARYBIFTEC-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.21692 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.22420 219.9
[M+Na]+ 513.20614 229.9
[M-H]- 489.20964 221.1
[M+NH4]+ 508.25074 226.6
[M+K]+ 529.18008 219.4
[M+H-H2O]+ 473.21418 210.0
[M+HCOO]- 535.21512 226.8
[M+CH3COO]- 549.23077 236.4
[M+Na-2H]- 511.19159 215.6
[M]+ 490.21637 231.5
[M]- 490.21747 231.5
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.