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]+ 859.21388 274.5
[M+Na]+ 881.19582 275.6
[M+NH4]+ 876.24042 275.7
[M+K]+ 897.16976 282.1
[M-H]- 857.19932 270.2
[M+Na-2H]- 879.18127 299.4
[M]+ 858.20605 274.3
[M]- 858.20715 274.3
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.