CID 131752376

Flavone base + 3o, 1meo, c-hex-feruloylhex

Structural Information

Molecular Formula
C38H40O19
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)CO)O)O)O)O)O)O
InChI
InChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3/b8-4+
InChIKey
DJZOTDSGEBENPL-XBXARRHUSA-N
Compound name
[6-[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

800.2164 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.22368 269.2
[M+Na]+ 823.20562 274.2
[M-H]- 799.20912 268.1
[M+NH4]+ 818.25022 271.7
[M+K]+ 839.17956 267.3
[M+H-H2O]+ 783.21366 261.7
[M+HCOO]- 845.21460 272.9
[M+CH3COO]- 859.23025 276.1
[M+Na-2H]- 821.19107 293.9
[M]+ 800.21585 284.1
[M]- 800.21695 284.1
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.