CID 157009848

Foeniculoside xi

Structural Information

Molecular Formula
C54H52O19
SMILES
C1=CC(=CC=C1/C=C\C2=C3C([C@H](OC3=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
InChI
InChI=1S/C54H52O19/c55-22-39-45(62)47(64)49(66)53(72-39)68-34-17-28(15-32(60)18-34)42-43-36(19-33(61)20-37(43)70-51(42)25-5-11-30(58)12-6-25)44-41-27(4-1-24-2-9-29(57)10-3-24)16-35(69-54-50(67)48(65)46(63)40(23-56)73-54)21-38(41)71-52(44)26-7-13-31(59)14-8-26/h1-21,39-40,42,44-67H,22-23H2/b4-1-/t39-,40-,42-,44?,45-,46-,47+,48+,49-,50-,51+,52-,53-,54-/m1/s1
InChIKey
VKKUIYOSAFMZQL-ATENSZRGSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(2S)-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1004.3103 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.3176 307.4
[M+Na]+ 1027.2995 310.3
[M+NH4]+ 1022.3441 309.5
[M+K]+ 1043.2735 315.2
[M-H]- 1003.3030 305.5
[M+Na-2H]- 1025.2850 324.5
[M]+ 1004.3098 308.6
[M]- 1004.3108 308.6
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.