CID 503547

(3s,2r,5r)-2-{[({(4s,5s,2r,3r,6r)-6-[(phenylmethoxy)methyl]-3,4,5-tris(phenylmethoxy)(2h-3,4,5,6-tetrahydropyran-2-yloxy)}carbonylamino)sulfonyloxy]methyl}-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-3-yl acetate

Structural Information

Molecular Formula
C47H51N3O15S
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)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OC(=O)C
InChI
InChI=1S/C47H51N3O15S/c1-31-24-50(46(53)48-44(31)52)40-23-37(62-32(2)51)38(63-40)30-61-66(55,56)49-47(54)65-45-43(60-28-36-21-13-6-14-22-36)42(59-27-35-19-11-5-12-20-35)41(58-26-34-17-9-4-10-18-34)39(64-45)29-57-25-33-15-7-3-8-16-33/h3-22,24,37-43,45H,23,25-30H2,1-2H3,(H,49,54)(H,48,52,53)/t37-,38+,39+,40+,41+,42-,43+,45+/m0/s1
InChIKey
AAILAAOQVAOLFD-RYDIJBBESA-N
Compound name
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycarbonylsulfamoyloxymethyl]oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

929.3041 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.31138 287.1
[M+Na]+ 952.29332 295.2
[M-H]- 928.29682 288.0
[M+NH4]+ 947.33792 290.5
[M+K]+ 968.26726 283.4
[M+H-H2O]+ 912.30136 270.0
[M+HCOO]- 974.30230 291.2
[M+CH3COO]- 988.31795 293.7
[M+Na-2H]- 950.27877 301.9
[M]+ 929.30355 313.6
[M]- 929.30465 313.6
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.