CID 118753208

Chembl3526993

Structural Information

Molecular Formula
C36H44O23
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C36H44O23/c1-11-20(39)23(42)27(46)34(54-11)53-10-18-21(40)24(43)28(47)36(57-18)58-31-22(41)19-14(38)8-13(52-6-5-37)9-17(19)55-30(31)12-3-4-15(51-2)16(7-12)56-35-29(48)25(44)26(45)32(59-35)33(49)50/h3-4,7-9,11,18,20-21,23-29,32,34-40,42-48H,5-6,10H2,1-2H3,(H,49,50)/t11-,18+,20-,21+,23+,24-,25-,26-,27+,28+,29+,32-,34+,35+,36-/m0/s1
InChIKey
RZJFQSHKRKMXIE-DGHKUZIUSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

844.22736 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.23464 273.1
[M+Na]+ 867.21658 273.9
[M+NH4]+ 862.26118 273.9
[M+K]+ 883.19052 280.5
[M-H]- 843.22008 268.3
[M+Na-2H]- 865.20203 296.8
[M]+ 844.22681 272.5
[M]- 844.22791 272.5
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.