CID 492560

2-bromo-5,6-dichloro-1-(2,3-di-o-acetyl-beta-d-erythrofuranosyl)benzimidazole

Structural Information

Molecular Formula
C15H13BrCl2N2O5
SMILES
CC(=O)O[C@@H]1CO[C@H]([C@@H]1OC(=O)C)N2C3=CC(=C(C=C3N=C2Br)Cl)Cl
InChI
InChI=1S/C15H13BrCl2N2O5/c1-6(21)24-12-5-23-14(13(12)25-7(2)22)20-11-4-9(18)8(17)3-10(11)19-15(20)16/h3-4,12-14H,5H2,1-2H3/t12-,13-,14-/m1/s1
InChIKey
GTVHXHHTVLNHNP-MGPQQGTHSA-N
Compound name
[(3R,4R,5R)-4-acetyloxy-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.93848 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.94576 188.3
[M+Na]+ 472.92770 203.1
[M-H]- 448.93120 197.4
[M+NH4]+ 467.97230 204.0
[M+K]+ 488.90164 192.2
[M+H-H2O]+ 432.93574 188.8
[M+HCOO]- 494.93668 196.4
[M+CH3COO]- 508.95233 220.4
[M+Na-2H]- 470.91315 187.3
[M]+ 449.93793 215.5
[M]- 449.93903 215.5
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.