PubChemLite - 4-coumaroyl arabinoxylan (C24H32O15)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)OC3C(C(C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O

InChI

InChI=1S/C24H32O15/c25-11-4-1-10(2-5-11)3-6-15(27)34-8-13-17(29)19(31)24(38-13)39-21-12(26)7-36-23(20(21)32)37-14-9-35-22(33)18(30)16(14)28/h1-6,12-14,16-26,28-33H,7-9H2/b6-3+

InChIKey

UCYLGUASAJXASI-ZZXKWVIFSA-N

Compound name

[5-[3,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)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]+	561.18141	231.0
[M+Na]+	583.16335	231.5
[M-H]-	559.16685	226.0
[M+NH4]+	578.20795	231.0
[M+K]+	599.13729	233.7
[M+H-H2O]+	543.17139	221.5
[M+HCOO]-	605.17233	232.9
[M+CH3COO]-	619.18798	242.0
[M+Na-2H]-	581.14880	249.8
[M]+	560.17358	232.1
[M]-	560.17468	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.18141

231.0

[M+Na]+

583.16335

231.5

[M-H]-

559.16685

226.0

[M+NH4]+

578.20795

231.0

[M+K]+

599.13729

233.7

[M+H-H2O]+

543.17139

221.5

[M+HCOO]-

605.17233

232.9

[M+CH3COO]-

619.18798

242.0

[M+Na-2H]-

581.14880

249.8

[M]+

560.17358

232.1

[M]-

560.17468

232.1

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

4-coumaroyl arabinoxylan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe