CID 516048

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

Structural Information

Molecular Formula
C16H14Cl3N5O5
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)CN=[N+]=[N-]
InChI
InChI=1S/C16H14Cl3N5O5/c1-6(25)27-13-12(5-21-23-20)29-15(14(13)28-7(2)26)24-11-4-9(18)8(17)3-10(11)22-16(24)19/h3-4,12-15H,5H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKey
LWKOQMLQLISUER-KBUPBQIOSA-N
Compound name
[(2R,3R,4R,5R)-4-acetyloxy-2-(azidomethyl)-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

461.00604 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.01332 212.4
[M+Na]+ 483.99526 220.5
[M-H]- 459.99876 219.0
[M+NH4]+ 479.03986 222.8
[M+K]+ 499.96920 213.0
[M+H-H2O]+ 444.00330 209.5
[M+HCOO]- 506.00424 221.8
[M+CH3COO]- 520.01989 230.2
[M+Na-2H]- 481.98071 211.7
[M]+ 461.00549 219.6
[M]- 461.00659 219.6
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.