CID 3109655

Ethyl 2-[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate

Structural Information

Molecular Formula
C21H25ClN4O6S
SMILES
CCC(C(=O)OCC)SC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C
InChI
InChI=1S/C21H25ClN4O6S/c1-4-15(19(29)31-5-2)33-21-23-17-16(18(28)24-20(30)25(17)3)26(21)10-13(27)11-32-14-8-6-12(22)7-9-14/h6-9,13,15,27H,4-5,10-11H2,1-3H3,(H,24,28,30)
InChIKey
ISTZKNBVXAHGLH-UHFFFAOYSA-N
Compound name
ethyl 2-[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.11835 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.12563 209.4
[M+Na]+ 519.10757 218.4
[M-H]- 495.11107 210.7
[M+NH4]+ 514.15217 214.3
[M+K]+ 535.08151 212.5
[M+H-H2O]+ 479.11561 201.5
[M+HCOO]- 541.11655 214.2
[M+CH3COO]- 555.13220 232.9
[M+Na-2H]- 517.09302 205.6
[M]+ 496.11780 221.3
[M]- 496.11890 221.3
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.