PubChemLite - Kaempferol 3-(2-feruloylsophoroside) 7-glucoside (C43H48O24)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O)O

InChI

InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+

InChIKey

QHJVKUDIQWLPMG-YCRREMRBSA-N

Compound name

[2-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]+	949.26082	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Kaempferol 3-(2-feruloylsophoroside) 7-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe