CID 14757905

131189-51-0

Structural Information

Molecular Formula
C39H43O20
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(OC(C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)OC)O)O)COC6C(C(C(C(O6)CO)O)O)O
InChI
InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1
InChIKey
GHSMFVLHRTWFOO-UHFFFAOYSA-O
Compound name
[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.23474 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.24202 272.1
[M+Na]+ 854.22396 278.9
[M-H]- 830.22746 270.7
[M+NH4]+ 849.26856 275.8
[M+K]+ 870.19790 271.3
[M+H-H2O]+ 814.23200 266.2
[M+HCOO]- 876.23294 276.9
[M+CH3COO]- 890.24859 280.0
[M+Na-2H]- 852.20941 299.1
[M]+ 831.23419 298.0
[M]- 831.23529 298.0
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.