CID 75239947

5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one

Structural Information

Molecular Formula
C39H50O21
SMILES
COC1=C(C=CC(=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)OC)O)OC5C(C(C(C(O5)CO)O)O)O
InChI
InChI=1S/C39H50O21/c1-53-23-11-17(5-9-21(23)56-38-35(51)32(48)29(45)26(15-41)59-38)3-7-19(42)13-20(43)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-13,25-42,44-52H,14-16H2,1-2H3
InChIKey
ONUWIQDGPDCVOI-UHFFFAOYSA-N
Compound name
5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

854.2845 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.29178 275.4
[M+Na]+ 877.27372 276.8
[M-H]- 853.27722 273.1
[M+NH4]+ 872.31832 276.2
[M+K]+ 893.24766 272.3
[M+H-H2O]+ 837.28176 267.4
[M+HCOO]- 899.28270 277.2
[M+CH3COO]- 913.29835 280.3
[M+Na-2H]- 875.25917 301.7
[M]+ 854.28395 282.1
[M]- 854.28505 282.1
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.