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]+ 845.234636 275.3
[M+Na]+ 867.216578 277.8
[M-H]- 843.220084 273.1
[M+NH4]+ 862.261183 276.9
[M+K]+ 883.190518 274.1
[M+H-H2O]+ 827.224620 272.4
[M+HCOO]- 889.225561 277.9
[M+CH3COO]- 903.241211 281.0
[M+Na-2H]- 865.202026 301.5
[M]+ 844.22681142 284.0
[M]- 844.22790858 284.0
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.