CID 134816724

[(3s,4r,5r)-3-acetoxy-6-[4-acetoxy-3-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5-bis[[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C52H50O21
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](C(OC1COC(=O)/C=C/C2=CC=C(C=C2)O)OC3(C(C(C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)OC(=O)C)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O
InChI
InChI=1S/C52H50O21/c1-30(53)68-48-40(27-65-42(59)23-11-32-3-15-36(55)16-4-32)70-51(47(64)46(48)63)73-52(29-67-44(61)25-13-34-7-19-38(57)20-8-34)50(71-45(62)26-14-35-9-21-39(58)22-10-35)49(69-31(2)54)41(72-52)28-66-43(60)24-12-33-5-17-37(56)18-6-33/h3-26,40-41,46-51,55-58,63-64H,27-29H2,1-2H3/b23-11+,24-12+,25-13+,26-14+/t40?,41?,46-,47-,48-,49?,50?,51?,52?/m1/s1
InChIKey
SCADUOJSCQDAQB-SFHYPIEYSA-N
Compound name
[(3S,4R,5R)-3-acetyloxy-6-[4-acetyloxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1010.2845 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.2918 297.2
[M+Na]+ 1033.2737 300.8
[M-H]- 1009.2772 303.1
[M+NH4]+ 1028.3183 300.4
[M+K]+ 1049.2477 291.4
[M+H-H2O]+ 993.28176 280.8
[M+HCOO]- 1055.2827 300.8
[M+CH3COO]- 1069.2984 303.2
[M+Na-2H]- 1031.2592 319.4
[M]+ 1010.2840 318.2
[M]- 1010.2850 318.2
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.