CID 131752281

Flavone base + 3o, c-hex-feruloylhex

Structural Information

Molecular Formula
C37H38O18
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)O)CO)O)O)O)O)O)O
InChI
InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-3+
InChIKey
VJSPPRJRRDZQLT-YCRREMRBSA-N
Compound name
[6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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
2
Annotation Hits

0
References

0
Patents

770.2058 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.21308 263.5
[M+Na]+ 793.19502 265.0
[M+NH4]+ 788.23962 264.5
[M+K]+ 809.16896 270.4
[M-H]- 769.19852 258.9
[M+Na-2H]- 791.18047 285.4
[M]+ 770.20525 262.9
[M]- 770.20635 262.9
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.