CID 102515498

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-2-(4-hydroxyphenyl)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one

Structural Information

Molecular Formula
C32H38O19
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(=O)C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O
InChI
InChI=1S/C32H38O19/c33-8-19-22(39)24(41)27(44)31(49-19)47-17-6-13(36)5-16-14(17)7-18(28(46-16)11-1-3-12(35)4-2-11)48-32-29(25(42)23(40)20(9-34)50-32)51-30-26(43)21(38)15(37)10-45-30/h1-7,15,19-27,29-35,37-44H,8-10H2/t15-,19-,20-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-/m1/s1
InChIKey
UKWZACAITQKQKP-MRBLLYQQSA-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-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

726.20074 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.20802 255.6
[M+Na]+ 749.18996 256.0
[M+NH4]+ 744.23456 255.7
[M+K]+ 765.16390 262.9
[M-H]- 725.19346 249.7
[M+Na-2H]- 747.17541 276.9
[M]+ 726.20019 254.1
[M]- 726.20129 254.1
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.