CID 131752325

Flavone base + 3o, o-hexa-feruloylhexa

Structural Information

Molecular Formula
C37H34O20
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)C(=O)O)O)O)C(=O)O)O)O)O
InChI
InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+
InChIKey
LNCLTICCQWMCNS-YCRREMRBSA-N
Compound name
5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

798.16437 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.17165 269.4
[M+Na]+ 821.15359 272.7
[M-H]- 797.15709 269.8
[M+NH4]+ 816.19819 271.7
[M+K]+ 837.12753 266.0
[M+H-H2O]+ 781.16163 260.2
[M+HCOO]- 843.16257 272.9
[M+CH3COO]- 857.17822 276.1
[M+Na-2H]- 819.13904 293.7
[M]+ 798.16382 286.2
[M]- 798.16492 286.2
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.