CID 516046

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

Structural Information

Molecular Formula
C16H14BrCl3N2O5
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)CBr
InChI
InChI=1S/C16H14BrCl3N2O5/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
YMVWPYUMQHKWFC-KBUPBQIOSA-N
Compound name
[(2S,3S,4R,5R)-4-acetyloxy-2-(bromomethyl)-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

497.91516 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.92244 196.3
[M+Na]+ 520.90438 211.3
[M-H]- 496.90788 204.3
[M+NH4]+ 515.94898 210.5
[M+K]+ 536.87832 199.8
[M+H-H2O]+ 480.91242 196.9
[M+HCOO]- 542.91336 199.0
[M+CH3COO]- 556.92901 228.0
[M+Na-2H]- 518.88983 193.5
[M]+ 497.91461 223.6
[M]- 497.91571 223.6
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.