PubChemLite - 4-hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-o-methyl-o-glucuronide (C18H24O13)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)CC(CCC(=O)OCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O

InChI

InChI=1S/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1

InChIKey

GDEQVTXLETYPCM-GELMFUDPSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxymethoxy]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]+	449.12898	196.8
[M+Na]+	471.11092	200.2
[M+NH4]+	466.15552	195.0
[M+K]+	487.08486	204.1
[M-H]-	447.11442	192.1
[M+Na-2H]-	469.09637	191.2
[M]+	448.12115	194.8
[M]-	448.12225	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.12898

196.8

[M+Na]+

471.11092

200.2

[M+NH4]+

466.15552

195.0

[M+K]+

487.08486

204.1

[M-H]-

447.11442

192.1

[M+Na-2H]-

469.09637

191.2

[M]+

448.12115

194.8

[M]-

448.12225

194.8

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

4-hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-o-methyl-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe