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 278.0
[M+Na]+ 881.19582 279.9
[M-H]- 857.19932 277.0
[M+NH4]+ 876.24042 279.7
[M+K]+ 897.16976 276.1
[M+H-H2O]+ 841.20386 274.8
[M+HCOO]- 903.20480 280.6
[M+CH3COO]- 917.22045 283.6
[M+Na-2H]- 879.18127 304.5
[M]+ 858.20605 287.6
[M]- 858.20715 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.