CID 492967

Chembl107730

Structural Information

Molecular Formula
C22H26F6N5O5PS
SMILES
CCCCOC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N
InChI
InChI=1S/C22H26F6N5O5PS/c1-2-3-9-36-15-4-6-16(7-5-15)40-19-17-18(31-20(29)32-19)33(13-30-17)8-10-35-14-39(34,37-11-21(23,24)25)38-12-22(26,27)28/h4-7,13H,2-3,8-12,14H2,1H3,(H2,29,31,32)
InChIKey
MXRJTTVXHFPXDB-UHFFFAOYSA-N
Compound name
9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-butoxyphenyl)sulfanylpurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

617.12964 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.13692 237.0
[M+Na]+ 640.11886 243.3
[M-H]- 616.12236 230.6
[M+NH4]+ 635.16346 236.8
[M+K]+ 656.09280 238.0
[M+H-H2O]+ 600.12690 219.6
[M+HCOO]- 662.12784 245.7
[M+CH3COO]- 676.14349 257.5
[M+Na-2H]- 638.10431 235.5
[M]+ 617.12909 241.2
[M]- 617.13019 241.2
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.