Kaempferol 3-(2''-ferulylglucoside)-7,4'-diglucoside (C43H48O24)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	949.260816	291.3
[M+Na]+	971.242758	295.4
[M-H]-	947.246264	291.0
[M+NH4]+	966.287363	293.8
[M+K]+	987.216698	290.3
[M+H-H2O]+	931.250800	287.3
[M+HCOO]-	993.251741	294.4
[M+CH3COO]-	1007.267391	297.0
[M+Na-2H]-	969.228206	318.0
[M]+	948.25299142	304.1
[M]-	948.25408858	304.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

949.260816

291.3

[M+Na]+

971.242758

295.4

[M-H]-

947.246264

291.0

[M+NH4]+

966.287363

293.8

[M+K]+

987.216698

290.3

[M+H-H2O]+

931.250800

287.3

[M+HCOO]-

993.251741

294.4

[M+CH3COO]-

1007.267391

297.0

[M+Na-2H]-

969.228206

318.0

[M]+

948.25299142

304.1

[M]-

948.25408858

304.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe