CID 492965

Chembl104711

Structural Information

Molecular Formula
C21H24F6N5O5PS
SMILES
CCCOC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N
InChI
InChI=1S/C21H24F6N5O5PS/c1-2-8-35-14-3-5-15(6-4-14)39-18-16-17(30-19(28)31-18)32(12-29-16)7-9-34-13-38(33,36-10-20(22,23)24)37-11-21(25,26)27/h3-6,12H,2,7-11,13H2,1H3,(H2,28,30,31)
InChIKey
DKBDMQZFKKZBFS-UHFFFAOYSA-N
Compound name
9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-propoxyphenyl)sulfanylpurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

603.114 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.12128 232.9
[M+Na]+ 626.10322 239.6
[M-H]- 602.10672 226.7
[M+NH4]+ 621.14782 233.3
[M+K]+ 642.07716 234.4
[M+H-H2O]+ 586.11126 215.6
[M+HCOO]- 648.11220 241.9
[M+CH3COO]- 662.12785 254.8
[M+Na-2H]- 624.08867 231.8
[M]+ 603.11345 236.7
[M]- 603.11455 236.7
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.