CID 6476125

[(2s,3s,5r)-4-(acetoxymethyl)-5-[(2r,3r,4s,5s,6r)-3,5-diacetoxy-6-(acetoxymethyl)-4-hydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-4-[(e)-3-phenylprop-2-enoyl]oxy-tetrahydrofuran-2-yl]methyl (e)-3-phenylprop-2-enoate

Structural Information

Molecular Formula
C38H42O17
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2C([C@H]([C@@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)(COC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)O)OC(=O)C
InChI
InChI=1S/C38H42O17/c1-22(39)47-19-28-33(50-24(3)41)32(45)34(51-25(4)42)36(52-28)54-37-38(21-49-23(2)40,55-31(44)18-16-27-13-9-6-10-14-27)35(46)29(53-37)20-48-30(43)17-15-26-11-7-5-8-12-26/h5-18,28-29,32-37,45-46H,19-21H2,1-4H3/b17-15+,18-16+/t28-,29+,32+,33-,34-,35+,36-,37-,38?/m1/s1
InChIKey
BWKPDQKMMAXXTQ-CFUVFVSPSA-N
Compound name
[(2S,3S,5R)-4-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

770.2422 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.24948 258.9
[M+Na]+ 793.23142 260.4
[M-H]- 769.23492 261.7
[M+NH4]+ 788.27602 260.7
[M+K]+ 809.20536 252.4
[M+H-H2O]+ 753.23946 244.0
[M+HCOO]- 815.24040 262.1
[M+CH3COO]- 829.25605 284.3
[M+Na-2H]- 791.21687 279.5
[M]+ 770.24165 273.8
[M]- 770.24275 273.8
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.