CID 131752458

Kaempferol 3-(2-feruloylglucoside) 4',7-diglucoside

Structural Information

Molecular Formula
C43H48O24
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)CO)O)O)O
InChI
InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)47)3-9-27(49)66-40-35(56)31(52)26(15-46)65-43(40)67-39-32(53)28-21(48)11-19(61-42-37(58)34(55)30(51)25(14-45)64-42)12-23(28)62-38(39)17-4-6-18(7-5-17)60-41-36(57)33(54)29(50)24(13-44)63-41/h2-12,24-26,29-31,33-37,40-48,50-52,54-58H,13-15H2,1H3/b9-3+
InChIKey
XDQCEAKLWIPMLQ-YCRREMRBSA-N
Compound name
[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

948.25354 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.26082 292.1
[M+Na]+ 971.24276 293.4
[M+NH4]+ 966.28736 293.6
[M+K]+ 987.21670 299.4
[M-H]- 947.24626 288.6
[M+Na-2H]- 969.22821 316.9
[M]+ 948.25299 292.4
[M]- 948.25409 292.4
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.