CID 3107986

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylsulfanyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C20H25ClN4O4S
SMILES
CCCCCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C
InChI
InChI=1S/C20H25ClN4O4S/c1-3-4-5-10-30-20-22-17-16(18(27)23-19(28)24(17)2)25(20)11-14(26)12-29-15-8-6-13(21)7-9-15/h6-9,14,26H,3-5,10-12H2,1-2H3,(H,23,27,28)
InChIKey
SORXCWFMTULHHW-UHFFFAOYSA-N
Compound name
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1285 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.13578 203.1
[M+Na]+ 475.11772 213.9
[M-H]- 451.12122 204.2
[M+NH4]+ 470.16232 210.4
[M+K]+ 491.09166 205.8
[M+H-H2O]+ 435.12576 194.8
[M+HCOO]- 497.12670 209.7
[M+CH3COO]- 511.14235 225.1
[M+Na-2H]- 473.10317 200.6
[M]+ 452.12795 213.7
[M]- 452.12905 213.7
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.