CID 492558

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

Structural Information

Molecular Formula
C15H13Cl3N2O5
SMILES
CC(=O)O[C@@H]1CO[C@H]([C@@H]1OC(=O)C)N2C3=CC(=C(C=C3N=C2Cl)Cl)Cl
InChI
InChI=1S/C15H13Cl3N2O5/c1-6(21)24-12-5-23-14(13(12)25-7(2)22)20-11-4-9(17)8(16)3-10(11)19-15(20)18/h3-4,12-14H,5H2,1-2H3/t12-,13-,14-/m1/s1
InChIKey
VDGVPWFISAFSST-MGPQQGTHSA-N
Compound name
[(3R,4R,5R)-4-acetyloxy-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

405.989 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.99628 186.1
[M+Na]+ 428.97822 197.8
[M-H]- 404.98172 191.5
[M+NH4]+ 424.02282 199.6
[M+K]+ 444.95216 194.1
[M+H-H2O]+ 388.98626 180.6
[M+HCOO]- 450.98720 190.4
[M+CH3COO]- 465.00285 217.3
[M+Na-2H]- 426.96367 182.6
[M]+ 405.98845 195.7
[M]- 405.98955 195.7
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.