CID 503541

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

Structural Information

Molecular Formula
C37H35N3O17S
SMILES
C1[C@H]([C@@H]([C@H](O[C@@H]1OC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C37H35N3O17S/c41-27-16-17-40(36(47)38-27)32-30(43)29(42)25(54-32)20-52-58(49,50)39-37(48)56-28-18-24(55-34(45)22-12-6-2-7-13-22)31(57-35(46)23-14-8-3-9-15-23)26(53-28)19-51-33(44)21-10-4-1-5-11-21/h1-17,24-26,28-32,42-43H,18-20H2,(H,39,48)(H,38,41,47)/t24-,25-,26-,28-,29-,30-,31+,32-/m1/s1
InChIKey
YVLBEMOZOIAIMQ-XYJWIKCJSA-N
Compound name
[(2R,3S,4R,6R)-3,4-dibenzoyloxy-6-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylcarbamoyloxy]oxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

825.1687 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.17598 263.7
[M+Na]+ 848.15792 268.7
[M-H]- 824.16142 264.4
[M+NH4]+ 843.20252 266.3
[M+K]+ 864.13186 259.8
[M+H-H2O]+ 808.16596 247.1
[M+HCOO]- 870.16690 267.4
[M+CH3COO]- 884.18255 270.5
[M+Na-2H]- 846.14337 278.5
[M]+ 825.16815 287.2
[M]- 825.16925 287.2
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.