CID 516045

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

Structural Information

Molecular Formula
C16H14Cl4N2O5
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)CCl
InChI
InChI=1S/C16H14Cl4N2O5/c1-6(23)25-13-12(5-17)27-15(14(13)26-7(2)24)22-11-4-9(19)8(18)3-10(11)21-16(22)20/h3-4,12-15H,5H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKey
FSUCSZKGFXRWKL-KBUPBQIOSA-N
Compound name
[(2S,3S,4R,5R)-4-acetyloxy-2-(chloromethyl)-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

453.96567 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.97295 196.6
[M+Na]+ 476.95489 207.7
[M-H]- 452.95839 200.3
[M+NH4]+ 471.99949 208.0
[M+K]+ 492.92883 203.9
[M+H-H2O]+ 436.96293 191.2
[M+HCOO]- 498.96387 194.9
[M+CH3COO]- 512.97952 225.7
[M+Na-2H]- 474.94034 190.6
[M]+ 453.96512 205.6
[M]- 453.96622 205.6
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.