CID 455889

8aza1deaza-isoddamp deriv.

Structural Information

Molecular Formula
C14H16Cl6N5O5P
SMILES
C1[C@H](CO[C@H]1COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)N2C3=NC=CC(=C3N=N2)N
InChI
InChI=1S/C14H16Cl6N5O5P/c15-13(16,17)6-29-31(26,30-7-14(18,19)20)28-5-9-3-8(4-27-9)25-12-11(23-24-25)10(21)1-2-22-12/h1-2,8-9H,3-7H2,(H2,21,22)/t8-,9-/m1/s1
InChIKey
FXAYREXUCXGENE-RKDXNWHRSA-N
Compound name
[(2R,4R)-4-(7-aminotriazolo[4,5-b]pyridin-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

574.90204 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.90932 217.3
[M+Na]+ 597.89126 221.7
[M-H]- 573.89476 213.5
[M+NH4]+ 592.93586 219.7
[M+K]+ 613.86520 222.0
[M+H-H2O]+ 557.89930 206.3
[M+HCOO]- 619.90024 204.6
[M+CH3COO]- 633.91589 239.4
[M+Na-2H]- 595.87671 213.5
[M]+ 574.90149 217.9
[M]- 574.90259 217.9
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.