PubChemLite - Dihydroferulic acid 4-o-glucuronide (C16H20O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1

InChIKey

KYERCTIKYSSKPA-JHZZJYKESA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-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]+	373.11293	178.7
[M+Na]+	395.09487	182.9
[M-H]-	371.09837	179.4
[M+NH4]+	390.13947	185.7
[M+K]+	411.06881	183.2
[M+H-H2O]+	355.10291	171.4
[M+HCOO]-	417.10385	189.6
[M+CH3COO]-	431.11950	208.9
[M+Na-2H]-	393.08032	176.1
[M]+	372.10510	180.1
[M]-	372.10620	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.11293

178.7

[M+Na]+

395.09487

182.9

[M-H]-

371.09837

179.4

[M+NH4]+

390.13947

185.7

[M+K]+

411.06881

183.2

[M+H-H2O]+

355.10291

171.4

[M+HCOO]-

417.10385

189.6

[M+CH3COO]-

431.11950

208.9

[M+Na-2H]-

393.08032

176.1

[M]+

372.10510

180.1

[M]-

372.10620

180.1

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

Dihydroferulic acid 4-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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