CID 49772016

[(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-(5,6-dichloro-2-thioxo-3h-benzimidazol-1-yl)tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C21H22Cl2N2O9S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3NC2=S)Cl)Cl)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H22Cl2N2O9S/c1-8(26)30-7-16-17(31-9(2)27)18(32-10(3)28)19(33-11(4)29)20(34-16)25-15-6-13(23)12(22)5-14(15)24-21(25)35/h5-6,16-20H,7H2,1-4H3,(H,24,35)/t16-,17-,18+,19-,20-/m1/s1
InChIKey
KPCZMNBADUMVEW-OUUBHVDSSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.0423 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.04958 211.7
[M+Na]+ 571.03152 219.7
[M-H]- 547.03502 217.0
[M+NH4]+ 566.07612 217.4
[M+K]+ 587.00546 217.8
[M+H-H2O]+ 531.03956 207.2
[M+HCOO]- 593.04050 211.0
[M+CH3COO]- 607.05615 242.2
[M+Na-2H]- 569.01697 205.5
[M]+ 548.04175 225.5
[M]- 548.04285 225.5
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.