CID 492959

Chembl107842

Structural Information

Molecular Formula
C21H24F6N5O4PS
SMILES
CC(C)C1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N
InChI
InChI=1S/C21H24F6N5O4PS/c1-13(2)14-3-5-15(6-4-14)38-18-16-17(30-19(28)31-18)32(11-29-16)7-8-34-12-37(33,35-9-20(22,23)24)36-10-21(25,26)27/h3-6,11,13H,7-10,12H2,1-2H3,(H2,28,30,31)
InChIKey
PSANGLKPOILXHX-UHFFFAOYSA-N
Compound name
9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-propan-2-ylphenyl)sulfanylpurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

587.1191 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.12638 230.5
[M+Na]+ 610.10832 237.3
[M-H]- 586.11182 224.5
[M+NH4]+ 605.15292 231.6
[M+K]+ 626.08226 232.0
[M+H-H2O]+ 570.11636 213.7
[M+HCOO]- 632.11730 238.4
[M+CH3COO]- 646.13295 253.5
[M+Na-2H]- 608.09377 228.0
[M]+ 587.11855 232.6
[M]- 587.11965 232.6
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.