CID 503539

[(2s,4s,6r)-4-benzoyloxy-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
C36H43N3O15S
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]3C[C@H](C[C@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C36H43N3O15S/c1-21(2)49-30-27(53-32(31(30)50-22(3)4)39-16-15-28(40)37-35(39)43)20-48-55(45,46)38-36(44)54-29-18-25(52-34(42)24-13-9-6-10-14-24)17-26(51-29)19-47-33(41)23-11-7-5-8-12-23/h5-16,21-22,25-27,29-32H,17-20H2,1-4H3,(H,38,44)(H,37,40,43)/t25-,26-,27+,29+,30+,31+,32+/m0/s1
InChIKey
BIRMBLHZEULMLS-LFLJHEARSA-N
Compound name
[(2S,4S,6R)-4-benzoyloxy-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

789.2415 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.24878 261.0
[M+Na]+ 812.23072 265.3
[M-H]- 788.23422 261.5
[M+NH4]+ 807.27532 263.3
[M+K]+ 828.20466 255.6
[M+H-H2O]+ 772.23876 244.8
[M+HCOO]- 834.23970 264.5
[M+CH3COO]- 848.25535 289.3
[M+Na-2H]- 810.21617 276.9
[M]+ 789.24095 284.0
[M]- 789.24205 284.0
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.