PubChemLite - 2-feruloyl-1,2'-disinapoylgentiobiose (C44H50O22)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)CO)O)O

InChI

InChI=1S/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18,30-31,37-46,50-55H,19-20H2,1-5H3/b11-7+,12-8+,13-9+

InChIKey

AZUSMVXIHUPOCX-UQYOVKQCSA-N

Compound name

[6-[[4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]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]+	931.28664	290.7
[M+Na]+	953.26858	293.9
[M-H]-	929.27208	291.8
[M+NH4]+	948.31318	292.5
[M+K]+	969.24252	283.4
[M+H-H2O]+	913.27662	279.5
[M+HCOO]-	975.27756	293.2
[M+CH3COO]-	989.29321	296.0
[M+Na-2H]-	951.25403	315.7
[M]+	930.27881	302.7
[M]-	930.27991	302.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

931.28664

290.7

[M+Na]+

953.26858

293.9

[M-H]-

929.27208

291.8

[M+NH4]+

948.31318

292.5

[M+K]+

969.24252

283.4

[M+H-H2O]+

913.27662

279.5

[M+HCOO]-

975.27756

293.2

[M+CH3COO]-

989.29321

296.0

[M+Na-2H]-

951.25403

315.7

[M]+

930.27881

302.7

[M]-

930.27991

302.7

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

2-feruloyl-1,2'-disinapoylgentiobiose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe