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]+ 845.19828 274.2
[M+Na]+ 867.18022 276.1
[M-H]- 843.18372 273.1
[M+NH4]+ 862.22482 275.9
[M+K]+ 883.15416 272.9
[M+H-H2O]+ 827.18826 271.1
[M+HCOO]- 889.18920 276.9
[M+CH3COO]- 903.20485 279.9
[M+Na-2H]- 865.16567 300.8
[M]+ 844.19045 283.5
[M]- 844.19155 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.