PubChemLite - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-o-methyl-4'-o-glucuronide (C18H22O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC2CCC(=O)O2)OC3[C@@H]([C@H]([C@@H](O[C@@H]3O)C(=O)O)O)O

InChI

InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1

InChIKey

CISWUCBSWWHCJB-WWHSGRCBSA-N

Compound name

(2R,3R,4R,6S)-3,4,6-trihydroxy-5-[2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy]oxane-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]+	399.12858	185.9
[M+Na]+	421.11052	190.0
[M-H]-	397.11402	191.9
[M+NH4]+	416.15512	193.0
[M+K]+	437.08446	190.8
[M+H-H2O]+	381.11856	179.4
[M+HCOO]-	443.11950	196.9
[M+CH3COO]-	457.13515	214.5
[M+Na-2H]-	419.09597	182.6
[M]+	398.12075	187.1
[M]-	398.12185	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.12858

185.9

[M+Na]+

421.11052

190.0

[M-H]-

397.11402

191.9

[M+NH4]+

416.15512

193.0

[M+K]+

437.08446

190.8

[M+H-H2O]+

381.11856

179.4

[M+HCOO]-

443.11950

196.9

[M+CH3COO]-

457.13515

214.5

[M+Na-2H]-

419.09597

182.6

[M]+

398.12075

187.1

[M]-

398.12185

187.1

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

5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-o-methyl-4'-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe