CID 503247

[(2r,3r,4s,5r,6r)-3,4,5-tribenzoyloxy-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
C50H51N3O19S
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)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C50H51N3O19S/c1-29(2)65-39-36(67-43(41(39)66-30(3)4)53-26-25-37(54)51-49(53)59)28-64-73(61,62)52-50(60)72-48-42(71-47(58)34-23-15-8-16-24-34)40(70-46(57)33-21-13-7-14-22-33)38(69-45(56)32-19-11-6-12-20-32)35(68-48)27-63-44(55)31-17-9-5-10-18-31/h5-26,29-30,35-36,38-43,48H,27-28H2,1-4H3,(H,52,60)(H,51,54,59)/t35-,36-,38-,39-,40+,41-,42-,43-,48-/m1/s1
InChIKey
HHBXZKGFWHUZOC-YQCRJEGCSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-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

2
References

0
Patents

1029.2837 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.2910 293.2
[M+Na]+ 1052.2729 299.1
[M-H]- 1028.2764 298.4
[M+NH4]+ 1047.3175 297.2
[M+K]+ 1068.2469 286.3
[M+H-H2O]+ 1012.2810 275.1
[M+HCOO]- 1074.2819 297.6
[M+CH3COO]- 1088.2976 299.9
[M+Na-2H]- 1050.2584 312.0
[M]+ 1029.2832 325.9
[M]- 1029.2842 325.9
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.