CID 516044

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

Structural Information

Molecular Formula
C16H14Cl3FN2O5
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)CF
InChI
InChI=1S/C16H14Cl3FN2O5/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
RYOLFVXMMUXDGW-KBUPBQIOSA-N
Compound name
[(2S,3S,4R,5R)-4-acetyloxy-2-(fluoromethyl)-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

437.99524 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.00252 191.9
[M+Na]+ 460.98446 203.9
[M-H]- 436.98796 196.2
[M+NH4]+ 456.02906 204.3
[M+K]+ 476.95840 199.7
[M+H-H2O]+ 420.99250 185.7
[M+HCOO]- 482.99344 194.9
[M+CH3COO]- 497.00909 223.7
[M+Na-2H]- 458.96991 186.8
[M]+ 437.99469 201.4
[M]- 437.99579 201.4
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.