CID 3126102

332103-51-2

Structural Information

Molecular Formula
C19H24N4O4S
SMILES
CCCSC1=NC2=C(N1CC(COC3=CC=CC=C3C)O)C(=O)NC(=O)N2C
InChI
InChI=1S/C19H24N4O4S/c1-4-9-28-19-20-16-15(17(25)21-18(26)22(16)3)23(19)10-13(24)11-27-14-8-6-5-7-12(14)2/h5-8,13,24H,4,9-11H2,1-3H3,(H,21,25,26)
InChIKey
KCZDLRMVYSHLSP-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.15182 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15910 195.4
[M+Na]+ 427.14104 206.2
[M-H]- 403.14454 196.7
[M+NH4]+ 422.18564 203.7
[M+K]+ 443.11498 199.1
[M+H-H2O]+ 387.14908 186.8
[M+HCOO]- 449.15002 206.8
[M+CH3COO]- 463.16567 218.9
[M+Na-2H]- 425.12649 193.5
[M]+ 404.15127 203.7
[M]- 404.15237 203.7
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.