2'-(e)-feruloyl-3-(arabinosylxylose) (C20H26O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(OC2OC3C(COC(C3O)O)O)CO)O)O

InChI

InChI=1S/C20H26O12/c1-28-12-6-9(2-4-10(12)22)3-5-14(24)31-18-15(25)13(7-21)30-20(18)32-17-11(23)8-29-19(27)16(17)26/h2-6,11,13,15-23,25-27H,7-8H2,1H3/b5-3+

InChIKey

ZXAPYACNVQHJGD-HWKANZROSA-N

Compound name

[4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-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]+	459.149706	199.6
[M+Na]+	481.131648	201.9
[M-H]-	457.135154	202.7
[M+NH4]+	476.176253	202.8
[M+K]+	497.105588	202.9
[M+H-H2O]+	441.139690	192.6
[M+HCOO]-	503.140631	207.0
[M+CH3COO]-	517.156281	222.5
[M+Na-2H]-	479.117096	194.6
[M]+	458.14188142	201.1
[M]-	458.14297858	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.149706

199.6

[M+Na]+

481.131648

201.9

[M-H]-

457.135154

202.7

[M+NH4]+

476.176253

202.8

[M+K]+

497.105588

202.9

[M+H-H2O]+

441.139690

192.6

[M+HCOO]-

503.140631

207.0

[M+CH3COO]-

517.156281

222.5

[M+Na-2H]-

479.117096

194.6

[M]+

458.14188142

201.1

[M]-

458.14297858

201.1

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

2'-(e)-feruloyl-3-(arabinosylxylose)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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