CID 102402475

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

Structural Information

Molecular Formula
C29H34O17
SMILES
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)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]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C29H34O17/c1-41-14-3-9(4-15(42-2)20(14)33)11-5-10(32)18-12(43-11)6-13(45-29-27(40)25(38)22(35)17(8-31)46-29)19(23(18)36)28-26(39)24(37)21(34)16(7-30)44-28/h3-6,16-17,21-22,24-31,33-40H,7-8H2,1-2H3/t16-,17-,21-,22-,24+,25+,26-,27-,28+,29-/m1/s1
InChIKey
SWENSQIVQCHHFS-SYFHTCOVSA-N
Compound name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.1796 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.18688 243.2
[M+Na]+ 677.16882 247.3
[M-H]- 653.17232 239.2
[M+NH4]+ 672.21342 244.8
[M+K]+ 693.14276 242.8
[M+H-H2O]+ 637.17686 237.1
[M+HCOO]- 699.17780 246.5
[M+CH3COO]- 713.19345 250.4
[M+Na-2H]- 675.15427 267.2
[M]+ 654.17905 252.3
[M]- 654.18015 252.3
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.