CID 492964

Chembl107674

Structural Information

Molecular Formula
C20H22F6N5O5PS
SMILES
CCOC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N
InChI
InChI=1S/C20H22F6N5O5PS/c1-2-34-13-3-5-14(6-4-13)38-17-15-16(29-18(27)30-17)31(11-28-15)7-8-33-12-37(32,35-9-19(21,22)23)36-10-20(24,25)26/h3-6,11H,2,7-10,12H2,1H3,(H2,27,29,30)
InChIKey
HNUOJZGUQNVHRY-UHFFFAOYSA-N
Compound name
9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-ethoxyphenyl)sulfanylpurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

589.0983 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.10558 228.7
[M+Na]+ 612.08752 235.9
[M-H]- 588.09102 222.7
[M+NH4]+ 607.13212 229.7
[M+K]+ 628.06146 230.9
[M+H-H2O]+ 572.09556 211.7
[M+HCOO]- 634.09650 238.1
[M+CH3COO]- 648.11215 252.1
[M+Na-2H]- 610.07297 228.0
[M]+ 589.09775 232.3
[M]- 589.09885 232.3
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.