CID 492969

Chembl107299

Structural Information

Molecular Formula
C19H17F9N5O5PS
SMILES
C1=CC(=CC=C1OC(F)(F)F)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N
InChI
InChI=1S/C19H17F9N5O5PS/c20-17(21,22)7-36-39(34,37-8-18(23,24)25)10-35-6-5-33-9-30-13-14(33)31-16(29)32-15(13)40-12-3-1-11(2-4-12)38-19(26,27)28/h1-4,9H,5-8,10H2,(H2,29,31,32)
InChIKey
JLLKIKNZRSGQFW-UHFFFAOYSA-N
Compound name
9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]sulfanylpurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

629.05444 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.06172 232.9
[M+Na]+ 652.04366 240.8
[M-H]- 628.04716 223.8
[M+NH4]+ 647.08826 232.2
[M+K]+ 668.01760 235.5
[M+H-H2O]+ 612.05170 214.2
[M+HCOO]- 674.05264 237.8
[M+CH3COO]- 688.06829 256.4
[M+Na-2H]- 650.02911 232.9
[M]+ 629.05389 231.6
[M]- 629.05499 231.6
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.