PubChemLite - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-o-methyl-5'-o-glucuronide (C18H22O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1)CC2CCC(=O)O2)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)O)O)O)O)O

InChI

InChI=1S/C18H22O11/c1-26-9-5-7(4-8-2-3-11(19)27-8)6-10(12(9)20)28-18-15(23)13(21)14(22)16(29-18)17(24)25/h5-6,8,13-16,18,20-23H,2-4H2,1H3,(H,24,25)/t8?,13-,14-,15+,16-,18+/m1/s1

InChIKey

KPVLDYMZFUPBJG-VHXBZSDJSA-N

Compound name

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-hydroxy-3-methoxy-5-[(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]+	415.12348	190.9
[M+Na]+	437.10542	197.2
[M+NH4]+	432.15002	192.2
[M+K]+	453.07936	200.2
[M-H]-	413.10892	192.1
[M+Na-2H]-	435.09087	188.3
[M]+	414.11565	191.3
[M]-	414.11675	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.12348

190.9

[M+Na]+

437.10542

197.2

[M+NH4]+

432.15002

192.2

[M+K]+

453.07936

200.2

[M-H]-

413.10892

192.1

[M+Na-2H]-

435.09087

188.3

[M]+

414.11565

191.3

[M]-

414.11675

191.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe