Isoferuloyl c1-glucuronide (C16H18O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O

InChI

InChI=1S/C16H18O10/c1-24-9-4-2-7(6-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1

InChIKey

RBJXXYNRHTWXDN-MBAOVNHDSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid

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]+	371.097276	178.0
[M+Na]+	393.079218	182.7
[M-H]-	369.082724	178.8
[M+NH4]+	388.123823	185.2
[M+K]+	409.053158	182.4
[M+H-H2O]+	353.087260	170.9
[M+HCOO]-	415.088201	189.1
[M+CH3COO]-	429.103851	207.0
[M+Na-2H]-	391.064666	175.4
[M]+	370.08945142	178.6
[M]-	370.09054858	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.097276

178.0

[M+Na]+

393.079218

182.7

[M-H]-

369.082724

178.8

[M+NH4]+

388.123823

185.2

[M+K]+

409.053158

182.4

[M+H-H2O]+

353.087260

170.9

[M+HCOO]-

415.088201

189.1

[M+CH3COO]-

429.103851

207.0

[M+Na-2H]-

391.064666

175.4

[M]+

370.08945142

178.6

[M]-

370.09054858

178.6

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

Isoferuloyl c1-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe