CID 131752457

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

Structural Information

Molecular Formula
C43H48O24
SMILES
COC1=C(C=CC(=C1)/C=C\C(=O)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)OC7C(C(C(C(O7)CO)O)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)61-19-11-21(48)28-23(12-19)62-38(39(32(28)53)67-42-37(58)34(55)30(51)25(14-45)64-42)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
SJOFKYITWVGVEV-OQFOIZHKSA-N
Compound name
[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
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 291.3
[M+Na]+ 971.24276 295.4
[M-H]- 947.24626 291.0
[M+NH4]+ 966.28736 293.8
[M+K]+ 987.21670 290.3
[M+H-H2O]+ 931.25080 287.3
[M+HCOO]- 993.25174 294.4
[M+CH3COO]- 1007.2674 297.0
[M+Na-2H]- 969.22821 318.0
[M]+ 948.25299 304.1
[M]- 948.25409 304.1
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.