CID 49772395

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

Structural Information

Molecular Formula
C22H26N2O9S
SMILES
CC1=CC2=C(C=C1)N(C(=S)N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C22H26N2O9S/c1-10-6-7-16-15(8-10)23-22(34)24(16)21-20(32-14(5)28)19(31-13(4)27)18(30-12(3)26)17(33-21)9-29-11(2)25/h6-8,17-21H,9H2,1-5H3,(H,23,34)/t17-,18-,19+,20-,21-/m1/s1
InChIKey
LNLDMDVDKXJLBN-YMQHIKHWSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.1359 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.14318 210.6
[M+Na]+ 517.12512 216.7
[M-H]- 493.12862 215.4
[M+NH4]+ 512.16972 216.4
[M+K]+ 533.09906 216.0
[M+H-H2O]+ 477.13316 203.7
[M+HCOO]- 539.13410 218.4
[M+CH3COO]- 553.14975 236.9
[M+Na-2H]- 515.11057 204.6
[M]+ 494.13535 220.9
[M]- 494.13645 220.9
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.