CID 49772394

[(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-[2-[(6-bromo-2-oxo-chromen-3-yl)methylsulfanyl]-5-fluoro-benzimidazol-1-yl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C31H28BrFN2O11S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=C(C=C(C=C3)F)N=C2SCC4=CC5=C(C=CC(=C5)Br)OC4=O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H28BrFN2O11S/c1-14(36)41-12-25-26(42-15(2)37)27(43-16(3)38)28(44-17(4)39)29(45-25)35-23-7-6-21(33)11-22(23)34-31(35)47-13-19-9-18-10-20(32)5-8-24(18)46-30(19)40/h5-11,25-29H,12-13H2,1-4H3/t25-,26-,27+,28-,29-/m1/s1
InChIKey
WDSYHONKVMFXHP-XYPQWYOHSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(6-bromo-2-oxochromen-3-yl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.0581 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.06538 249.9
[M+Na]+ 757.04732 256.8
[M-H]- 733.05082 260.7
[M+NH4]+ 752.09192 249.7
[M+K]+ 773.02126 252.3
[M+H-H2O]+ 717.05536 246.4
[M+HCOO]- 779.05630 253.4
[M+CH3COO]- 793.07195 274.0
[M+Na-2H]- 755.03277 245.6
[M]+ 734.05755 280.6
[M]- 734.05865 280.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.