CID 492970

Chembl106152

Structural Information

Molecular Formula
C22H20F6N5O4PS
SMILES
C1=CC=C2C=C(C=CC2=C1)SC3=NC(=NC4=C3N=CN4CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N
InChI
InChI=1S/C22H20F6N5O4PS/c23-21(24,25)10-36-38(34,37-11-22(26,27)28)13-35-8-7-33-12-30-17-18(33)31-20(29)32-19(17)39-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9,12H,7-8,10-11,13H2,(H2,29,31,32)
InChIKey
MUDAUDYOYACMQN-UHFFFAOYSA-N
Compound name
9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-naphthalen-2-ylsulfanylpurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

595.08777 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.09505 232.4
[M+Na]+ 618.07699 240.3
[M-H]- 594.08049 227.2
[M+NH4]+ 613.12159 233.9
[M+K]+ 634.05093 234.0
[M+H-H2O]+ 578.08503 215.2
[M+HCOO]- 640.08597 240.5
[M+CH3COO]- 654.10162 253.4
[M+Na-2H]- 616.06244 233.1
[M]+ 595.08722 234.3
[M]- 595.08832 234.3
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.