CID 118753133

Chembl3526749

Structural Information

Molecular Formula
C35H40O24
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)OCC(=O)O)C5=CC(=C(C=C5)O)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/C35H40O24/c1-9-19(40)22(43)26(47)33(54-9)53-7-16-20(41)23(44)27(48)35(57-16)58-30-21(42)18-13(37)5-11(52-8-17(38)39)6-15(18)55-29(30)10-2-3-12(36)14(4-10)56-34-28(49)24(45)25(46)31(59-34)32(50)51/h2-6,9,16,19-20,22-28,31,33-37,40-41,43-49H,7-8H2,1H3,(H,38,39)(H,50,51)/t9-,16+,19-,20+,22+,23-,24-,25-,26+,27+,28+,31-,33+,34+,35-/m0/s1
InChIKey
QBUGPYABTRQMRD-DIQQDIDOSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5-[7-(carboxymethoxy)-5-hydroxy-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-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

844.191 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.198276 274.2
[M+Na]+ 867.180218 276.1
[M-H]- 843.183724 273.1
[M+NH4]+ 862.224823 275.9
[M+K]+ 883.154158 272.9
[M+H-H2O]+ 827.188260 271.1
[M+HCOO]- 889.189201 276.9
[M+CH3COO]- 903.204851 279.9
[M+Na-2H]- 865.165666 300.8
[M]+ 844.19045142 283.5
[M]- 844.19154858 283.5
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.