PubChemLite - 3-methoxy-4-hydroxyphenylglycol glucuronide (C15H20O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H20O10/c1-23-9-4-6(7(17)5-16)2-3-8(9)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,7,10-13,15-20H,5H2,1H3,(H,21,22)/t7?,10-,11-,12+,13-,15+/m0/s1

InChIKey

VMWCOZPKGQMCRO-UICVJNQZSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-(1,2-dihydroxyethyl)-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]+	361.11293	176.3
[M+Na]+	383.09487	180.2
[M-H]-	359.09837	175.7
[M+NH4]+	378.13947	183.2
[M+K]+	399.06881	180.5
[M+H-H2O]+	343.10291	169.2
[M+HCOO]-	405.10385	185.7
[M+CH3COO]-	419.11950	204.7
[M+Na-2H]-	381.08032	173.6
[M]+	360.10510	176.3
[M]-	360.10620	176.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.11293

176.3

[M+Na]+

383.09487

180.2

[M-H]-

359.09837

175.7

[M+NH4]+

378.13947

183.2

[M+K]+

399.06881

180.5

[M+H-H2O]+

343.10291

169.2

[M+HCOO]-

405.10385

185.7

[M+CH3COO]-

419.11950

204.7

[M+Na-2H]-

381.08032

173.6

[M]+

360.10510

176.3

[M]-

360.10620

176.3

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

3-methoxy-4-hydroxyphenylglycol glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe