CID 90743809

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Structural Information

Molecular Formula
C29H34O17
SMILES
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C29H34O17/c1-42-11-3-8(4-12(43-2)18(11)33)10-5-9(32)15-21(36)16(28-25(40)23(38)19(34)13(6-30)45-28)22(37)17(27(15)44-10)29-26(41)24(39)20(35)14(7-31)46-29/h3-5,13-14,19-20,23-26,28-31,33-41H,6-7H2,1-2H3/t13-,14-,19-,20-,23+,24+,25-,26-,28+,29+/m1/s1
InChIKey
BQJHSJLIKNYTID-KVBPDZJRSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.1796 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.18688 241.8
[M+Na]+ 677.16882 246.2
[M-H]- 653.17232 238.0
[M+NH4]+ 672.21342 243.6
[M+K]+ 693.14276 241.9
[M+H-H2O]+ 637.17686 236.3
[M+HCOO]- 699.17780 245.4
[M+CH3COO]- 713.19345 249.3
[M+Na-2H]- 675.15427 266.5
[M]+ 654.17905 251.4
[M]- 654.18015 251.4
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.