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]+ 855.291776 275.4
[M+Na]+ 877.273718 276.8
[M-H]- 853.277224 273.1
[M+NH4]+ 872.318323 276.2
[M+K]+ 893.247658 272.3
[M+H-H2O]+ 837.281760 267.4
[M+HCOO]- 899.282701 277.2
[M+CH3COO]- 913.298351 280.3
[M+Na-2H]- 875.259166 301.7
[M]+ 854.28395142 282.1
[M]- 854.28504858 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.