CID 455888

8-aza-isoddamp deriv.

Structural Information

Molecular Formula
C13H15Cl6N6O5P
SMILES
C1[C@H](CO[C@H]1COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)N2C3=NC=NC(=C3N=N2)N
InChI
InChI=1S/C13H15Cl6N6O5P/c14-12(15,16)4-29-31(26,30-5-13(17,18)19)28-3-8-1-7(2-27-8)25-11-9(23-24-25)10(20)21-6-22-11/h6-8H,1-5H2,(H2,20,21,22)/t7-,8-/m1/s1
InChIKey
CWHBWPHUPVPMHW-HTQZYQBOSA-N
Compound name
[(2R,4R)-4-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl bis(2,2,2-trichloroethyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.8973 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.90458 214.3
[M+Na]+ 598.88652 218.6
[M-H]- 574.89002 209.6
[M+NH4]+ 593.93112 215.4
[M+K]+ 614.86046 219.4
[M+H-H2O]+ 558.89456 202.2
[M+HCOO]- 620.89550 200.6
[M+CH3COO]- 634.91115 239.3
[M+Na-2H]- 596.87197 210.8
[M]+ 575.89675 214.3
[M]- 575.89785 214.3
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.