CID 492958

Chembl107249

Structural Information

Molecular Formula
C20H22F6N5O4PS
SMILES
CCC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N
InChI
InChI=1S/C20H22F6N5O4PS/c1-2-13-3-5-14(6-4-13)37-17-15-16(29-18(27)30-17)31(11-28-15)7-8-33-12-36(32,34-9-19(21,22)23)35-10-20(24,25)26/h3-6,11H,2,7-10,12H2,1H3,(H2,27,29,30)
InChIKey
ZQRCFZJBYIIGPV-UHFFFAOYSA-N
Compound name
9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-ethylphenyl)sulfanylpurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

573.10345 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.11073 227.1
[M+Na]+ 596.09267 234.8
[M-H]- 572.09617 221.1
[M+NH4]+ 591.13727 228.9
[M+K]+ 612.06661 228.9
[M+H-H2O]+ 556.10071 210.1
[M+HCOO]- 618.10165 236.3
[M+CH3COO]- 632.11730 250.0
[M+Na-2H]- 594.07812 225.7
[M]+ 573.10290 229.4
[M]- 573.10400 229.4
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.