CID 516047

[(2s,3s,4r,5r)-4-acetoxy-2-(iodomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)tetrahydrofuran-3-yl] acetate

Structural Information

Molecular Formula
C16H14Cl3IN2O5
SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2C3=CC(=C(C=C3N=C2Cl)Cl)Cl)CI
InChI
InChI=1S/C16H14Cl3IN2O5/c1-6(23)25-13-12(5-20)27-15(14(13)26-7(2)24)22-11-4-9(18)8(17)3-10(11)21-16(22)19/h3-4,12-15H,5H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKey
NTXRANDSAHZAKW-KBUPBQIOSA-N
Compound name
[(2S,3S,4R,5R)-4-acetyloxy-2-(iodomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.9013 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.90858 192.6
[M+Na]+ 568.89052 197.5
[M-H]- 544.89402 191.3
[M+NH4]+ 563.93512 200.7
[M+K]+ 584.86446 199.1
[M+H-H2O]+ 528.89856 183.9
[M+HCOO]- 590.89950 192.8
[M+CH3COO]- 604.91515 229.5
[M+Na-2H]- 566.87597 178.0
[M]+ 545.90075 200.0
[M]- 545.90185 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.