CID 162855253

3-[(2s,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C32H38O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)31(46-10)47-13-6-14(35)18-16(7-13)48-27(11-2-4-12(34)5-3-11)28(22(18)40)50-32-29(24(42)21(39)17(8-33)49-32)51-30-25(43)20(38)15(36)9-45-30/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3/t10-,15+,17+,19-,20-,21-,23+,24-,25+,26+,29+,30-,31-,32-/m0/s1
InChIKey
DXIHKRRIIAWHMF-NEIMAXPJSA-N
Compound name
3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.20074 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.20802 256.0
[M+Na]+ 749.18996 258.9
[M-H]- 725.19346 251.8
[M+NH4]+ 744.23456 257.3
[M+K]+ 765.16390 256.5
[M+H-H2O]+ 709.19800 252.0
[M+HCOO]- 771.19894 258.8
[M+CH3COO]- 785.21459 262.4
[M+Na-2H]- 747.17541 281.1
[M]+ 726.20019 265.1
[M]- 726.20129 265.1
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.