CID 3703404

372090-90-9

Structural Information

Molecular Formula
C19H32N4O3S
SMILES
CCCCCCCCCCSC1=NC2=C(N1CCOC)C(=O)NC(=O)N2C
InChI
InChI=1S/C19H32N4O3S/c1-4-5-6-7-8-9-10-11-14-27-19-20-16-15(23(19)12-13-26-3)17(24)21-18(25)22(16)2/h4-14H2,1-3H3,(H,21,24,25)
InChIKey
NHMFXPHQGFFFDT-UHFFFAOYSA-N
Compound name
8-decylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.2195 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.22678 196.1
[M+Na]+ 419.20872 205.9
[M-H]- 395.21222 194.3
[M+NH4]+ 414.25332 205.9
[M+K]+ 435.18266 198.9
[M+H-H2O]+ 379.21676 187.5
[M+HCOO]- 441.21770 208.4
[M+CH3COO]- 455.23335 220.7
[M+Na-2H]- 417.19417 193.6
[M]+ 396.21895 207.5
[M]- 396.22005 207.5
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.