CID 118753134

Chembl3526750

Structural Information

Molecular Formula
C36H42O24
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)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/C36H42O24/c1-10-20(40)23(43)27(47)34(55-10)54-8-17-21(41)24(44)28(48)36(58-17)59-31-22(42)19-13(37)6-12(53-9-18(38)39)7-16(19)56-30(31)11-3-4-14(52-2)15(5-11)57-35-29(49)25(45)26(46)32(60-35)33(50)51/h3-7,10,17,20-21,23-29,32,34-37,40-41,43-49H,8-9H2,1-2H3,(H,38,39)(H,50,51)/t10-,17+,20-,21+,23+,24-,25-,26-,27+,28+,29+,32-,34+,35+,36-/m0/s1
InChIKey
KUWOZMNZFLMOPD-OUDKFAJXSA-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-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

858.2066 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.213876 278.0
[M+Na]+ 881.195818 279.9
[M-H]- 857.199324 277.0
[M+NH4]+ 876.240423 279.7
[M+K]+ 897.169758 276.1
[M+H-H2O]+ 841.203860 274.8
[M+HCOO]- 903.204801 280.6
[M+CH3COO]- 917.220451 283.6
[M+Na-2H]- 879.181266 304.5
[M]+ 858.20605142 287.6
[M]- 858.20714858 287.6
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.