CID 3152884

8-(ethylsulfanyl)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C19H24N4O5S
SMILES
CCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)OC)O)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C19H24N4O5S/c1-5-29-18-20-16-15(17(25)22(3)19(26)21(16)2)23(18)10-12(24)11-28-14-8-6-13(27-4)7-9-14/h6-9,12,24H,5,10-11H2,1-4H3
InChIKey
FZGQCNVETXDCHX-UHFFFAOYSA-N
Compound name
8-ethylsulfanyl-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.14673 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.15401 198.4
[M+Na]+ 443.13595 210.1
[M-H]- 419.13945 201.4
[M+NH4]+ 438.18055 206.9
[M+K]+ 459.10989 204.6
[M+H-H2O]+ 403.14399 189.7
[M+HCOO]- 465.14493 211.4
[M+CH3COO]- 479.16058 224.6
[M+Na-2H]- 441.12140 196.4
[M]+ 420.14618 210.3
[M]- 420.14728 210.3
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.