CID 492966

Chembl322331

Structural Information

Molecular Formula
C21H24F6N5O5PS
SMILES
CC(C)OC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N
InChI
InChI=1S/C21H24F6N5O5PS/c1-13(2)37-14-3-5-15(6-4-14)39-18-16-17(30-19(28)31-18)32(11-29-16)7-8-34-12-38(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
JRPGEIHUAYYKFJ-UHFFFAOYSA-N
Compound name
9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-propan-2-yloxyphenyl)sulfanylpurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

603.114 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.12128 232.1
[M+Na]+ 626.10322 238.5
[M-H]- 602.10672 226.1
[M+NH4]+ 621.14782 232.5
[M+K]+ 642.07716 234.0
[M+H-H2O]+ 586.11126 215.3
[M+HCOO]- 648.11220 240.2
[M+CH3COO]- 662.12785 255.6
[M+Na-2H]- 624.08867 230.3
[M]+ 603.11345 235.5
[M]- 603.11455 235.5
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.