CID 44566719

Chembl474596

Structural Information

Molecular Formula
C32H38O21
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C32H38O21/c33-6-16-20(40)23(43)26(46)31(50-16)49-14-3-9(1-2-11(14)36)27-28(22(42)18-12(37)4-10(35)5-15(18)48-27)52-32-29(24(44)21(41)17(7-34)51-32)53-30-25(45)19(39)13(38)8-47-30/h1-5,13,16-17,19-21,23-26,29-41,43-46H,6-8H2/t13-,16-,17-,19+,20-,21-,23+,24+,25-,26-,29-,30+,31-,32+/m1/s1
InChIKey
PNRUTIKOCMXSIP-JYVKGLRRSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.19055 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.19783 258.1
[M+Na]+ 781.17977 260.9
[M-H]- 757.18327 254.1
[M+NH4]+ 776.22437 259.4
[M+K]+ 797.15371 259.0
[M+H-H2O]+ 741.18781 255.0
[M+HCOO]- 803.18875 260.8
[M+CH3COO]- 817.20440 264.3
[M+Na-2H]- 779.16522 283.5
[M]+ 758.19000 265.8
[M]- 758.19110 265.8
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.