PubChemLite - 4-hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-o-glucuronide (C17H22O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H22O11/c18-8(3-7-4-9(19)6-10(20)5-7)1-2-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-6,8,12-15,17-20,22-24H,1-3H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1

InChIKey

COBSRKLPDWFDCG-AHLSELSJSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[5-(3,5-dihydroxyphenyl)-4-hydroxypentanoyl]oxy-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]+	403.12348	186.1
[M+Na]+	425.10542	188.3
[M-H]-	401.10892	183.8
[M+NH4]+	420.15002	190.3
[M+K]+	441.07936	188.7
[M+H-H2O]+	385.11346	178.8
[M+HCOO]-	447.11440	192.7
[M+CH3COO]-	461.13005	211.5
[M+Na-2H]-	423.09087	181.1
[M]+	402.11565	185.1
[M]-	402.11675	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.12348

186.1

[M+Na]+

425.10542

188.3

[M-H]-

401.10892

183.8

[M+NH4]+

420.15002

190.3

[M+K]+

441.07936

188.7

[M+H-H2O]+

385.11346

178.8

[M+HCOO]-

447.11440

192.7

[M+CH3COO]-

461.13005

211.5

[M+Na-2H]-

423.09087

181.1

[M]+

402.11565

185.1

[M]-

402.11675

185.1

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',5'-dihydroxyphenyl)-valeric acid-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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