CID 492968

Chembl320177

Structural Information

Molecular Formula
C22H26F6N5O5PS
SMILES
CC(C)COC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N
InChI
InChI=1S/C22H26F6N5O5PS/c1-14(2)9-36-15-3-5-16(6-4-15)40-19-17-18(31-20(29)32-19)33(12-30-17)7-8-35-13-39(34,37-10-21(23,24)25)38-11-22(26,27)28/h3-6,12,14H,7-11,13H2,1-2H3,(H2,29,31,32)
InChIKey
QZLUHCVDAWIULJ-UHFFFAOYSA-N
Compound name
9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

617.12964 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.13692 236.3
[M+Na]+ 640.11886 242.2
[M-H]- 616.12236 230.1
[M+NH4]+ 635.16346 236.1
[M+K]+ 656.09280 237.6
[M+H-H2O]+ 600.12690 219.3
[M+HCOO]- 662.12784 244.0
[M+CH3COO]- 676.14349 258.3
[M+Na-2H]- 638.10431 234.1
[M]+ 617.12909 240.0
[M]- 617.13019 240.0
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.