CID 213052

Phosphonic acid,p-[[2-[2-amino-6-[(4-methoxyphenyl)thio]-9h-purin-9-yl]ethoxy]methyl]-,bis(2,2,2-trifluoroethyl) ester

Structural Information

Molecular Formula
C18H18F6N5O4PS
SMILES
C1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N
InChI
InChI=1S/C18H18F6N5O4PS/c19-17(20,21)8-32-34(30,33-9-18(22,23)24)11-31-7-6-29-10-26-13-14(29)27-16(25)28-15(13)35-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H2,25,27,28)
InChIKey
JJLWXCPEQYXFFT-UHFFFAOYSA-N
Compound name
9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-phenylsulfanylpurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

545.07214 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.07942 217.0
[M+Na]+ 568.06136 225.0
[M-H]- 544.06486 211.1
[M+NH4]+ 563.10596 219.8
[M+K]+ 584.03530 219.4
[M+H-H2O]+ 528.06940 200.2
[M+HCOO]- 590.07034 227.0
[M+CH3COO]- 604.08599 243.2
[M+Na-2H]- 566.04681 217.2
[M]+ 545.07159 218.4
[M]- 545.07269 218.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe