CID 44564404

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

Structural Information

Molecular Formula
C21H24N2O9S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=CC=CC=C3NC2=S)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H24N2O9S/c1-10(24)28-9-16-17(29-11(2)25)18(30-12(3)26)19(31-13(4)27)20(32-16)23-15-8-6-5-7-14(15)22-21(23)33/h5-8,16-20H,9H2,1-4H3,(H,22,33)/t16-,17-,18+,19-,20-/m1/s1
InChIKey
LUDJONSOAAVRLR-OUUBHVDSSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

480.12024 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.12752 206.6
[M+Na]+ 503.10946 212.3
[M-H]- 479.11296 211.2
[M+NH4]+ 498.15406 212.7
[M+K]+ 519.08340 211.8
[M+H-H2O]+ 463.11750 199.5
[M+HCOO]- 525.11844 214.8
[M+CH3COO]- 539.13409 232.6
[M+Na-2H]- 501.09491 201.6
[M]+ 480.11969 216.1
[M]- 480.12079 216.1
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.