CID 503319

[(2r,3s,4r,5r,6r)-5-acetamido-3,4-dibenzoyloxy-6-[[(2r,3r,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-diisopropoxy-tetrahydrofuran-2-yl]methoxysulfonylcarbamoyloxy]tetrahydropyran-2-yl]methyl benzoate

Structural Information

Molecular Formula
C45H50N4O18S
SMILES
CC(C)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(C)C)N2C=CC(=O)NC2=O)COS(=O)(=O)NC(=O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)NC(=O)C
InChI
InChI=1S/C45H50N4O18S/c1-25(2)61-36-32(63-39(38(36)62-26(3)4)49-22-21-33(51)47-44(49)55)24-60-68(57,58)48-45(56)67-43-34(46-27(5)50)37(66-42(54)30-19-13-8-14-20-30)35(65-41(53)29-17-11-7-12-18-29)31(64-43)23-59-40(52)28-15-9-6-10-16-28/h6-22,25-26,31-32,34-39,43H,23-24H2,1-5H3,(H,46,50)(H,48,56)(H,47,51,55)/t31-,32-,34-,35-,36-,37-,38-,39-,43-/m1/s1
InChIKey
BMTFRZSGCLWXCY-FROOASOGSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxysulfonylcarbamoyloxy]oxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

966.28406 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.29134 289.7
[M+Na]+ 989.27328 294.0
[M-H]- 965.27678 293.6
[M+NH4]+ 984.31788 293.0
[M+K]+ 1005.2472 283.3
[M+H-H2O]+ 949.28132 272.2
[M+HCOO]- 1011.2823 293.5
[M+CH3COO]- 1025.2979 295.9
[M+Na-2H]- 987.25873 310.1
[M]+ 966.28351 320.1
[M]- 966.28461 320.1
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.