Kaempferol 3-sophoroside-7-(2''-ferulylglucoside) (C43H48O24)

Structural Information

Molecular Formula

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)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)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)60-19-11-21(49)28-23(12-19)61-37(17-4-6-18(47)7-5-17)38(32(28)54)66-43-40(35(57)31(53)26(15-46)64-43)67-41-36(58)33(55)29(51)24(13-44)62-41/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3-

InChIKey

BERMBHHIFVPPBN-OQFOIZHKSA-N

Compound name

[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-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-sophoroside-7-(2''-ferulylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe