CID 101324734

3-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-5-[(2s,3r,4s,5s)-4-hydroxy-5-(hydroxymethyl)-3-[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C31H36O19
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)CO)CO)O)O)O)O
InChI
InChI=1S/C31H36O19/c32-7-16-20(39)28(50-29-23(42)19(38)14(37)9-44-29)31(46-16)48-26-17(8-33)47-30(24(43)22(26)41)49-27-21(40)18-13(36)5-12(35)6-15(18)45-25(27)10-1-3-11(34)4-2-10/h1-6,14,16-17,19-20,22-24,26,28-39,41-43H,7-9H2/t14-,16-,17+,19-,20-,22+,23+,24+,26+,28+,29-,30-,31-/m0/s1
InChIKey
FPVULWYLWQPXST-GORCLCQASA-N
Compound name
3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.18506 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.19234 255.1
[M+Na]+ 735.17428 258.1
[M-H]- 711.17778 252.0
[M+NH4]+ 730.21888 256.8
[M+K]+ 751.14822 260.0
[M+H-H2O]+ 695.18232 250.5
[M+HCOO]- 757.18326 258.2
[M+CH3COO]- 771.19891 261.7
[M+Na-2H]- 733.15973 276.1
[M]+ 712.18451 262.9
[M]- 712.18561 262.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.