CID 503546

[(2r,3r,4s,5r,6r)-6-[[(2r,3s,5r)-3-acetoxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxysulfonylcarbamoyloxy]-3,4,5-tribenzoyloxy-tetrahydropyran-2-yl]methyl benzoate

Structural Information

Molecular Formula
C47H43N3O19S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)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)OC(=O)C
InChI
InChI=1S/C47H43N3O19S/c1-27-24-50(46(57)48-40(27)52)36-23-33(63-28(2)51)34(64-36)26-62-70(59,60)49-47(58)69-45-39(68-44(56)32-21-13-6-14-22-32)38(67-43(55)31-19-11-5-12-20-31)37(66-42(54)30-17-9-4-10-18-30)35(65-45)25-61-41(53)29-15-7-3-8-16-29/h3-22,24,33-39,45H,23,25-26H2,1-2H3,(H,49,58)(H,48,52,57)/t33-,34+,35+,36+,37+,38-,39+,45+/m0/s1
InChIKey
HZILDABVOAXEQK-WOPSFZJZSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxysulfonylcarbamoyloxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

985.2211 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.22838 285.4
[M+Na]+ 1008.2103 291.3
[M-H]- 984.21382 289.8
[M+NH4]+ 1003.2549 289.2
[M+K]+ 1024.1843 279.1
[M+H-H2O]+ 968.21836 267.7
[M+HCOO]- 1030.2193 289.8
[M+CH3COO]- 1044.2350 292.3
[M+Na-2H]- 1006.1958 302.8
[M]+ 985.22055 316.1
[M]- 985.22165 316.1
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.