CID 516049

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

Structural Information

Molecular Formula
C17H17Cl3N2O5S
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)CSC
InChI
InChI=1S/C17H17Cl3N2O5S/c1-7(23)25-14-13(6-28-3)27-16(15(14)26-8(2)24)22-12-5-10(19)9(18)4-11(12)21-17(22)20/h4-5,13-16H,6H2,1-3H3/t13-,14-,15-,16-/m1/s1
InChIKey
HGJSCSCASKLPGW-KLHDSHLOSA-N
Compound name
[(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-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

465.99237 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.99965 201.9
[M+Na]+ 488.98159 213.2
[M-H]- 464.98509 208.0
[M+NH4]+ 484.02619 214.1
[M+K]+ 504.95553 209.6
[M+H-H2O]+ 448.98963 197.9
[M+HCOO]- 510.99057 201.2
[M+CH3COO]- 525.00622 227.2
[M+Na-2H]- 486.96704 195.0
[M]+ 465.99182 214.7
[M]- 465.99292 214.7
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.