PubChemLite - 5-(3'-hydroxyphenyl)-gamma-valerolactone-3'-o-glucuronide (C20H26O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1C)OC2=CC=CC(=C2)CC3CCC(=O)O3)C(=O)O)C

InChI

InChI=1S/C20H26O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-5-14(9-15)10-16-7-8-17(21)24-16/h4-6,9,11-13,16,18,20H,7-8,10H2,1-3H3,(H,22,23)/t11-,12-,13+,16?,18-,20+/m0/s1

InChIKey

GZLRAFFGSYXMES-UAISQINXSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-[3-[(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]+	363.18022	185.5
[M+Na]+	385.16216	190.5
[M-H]-	361.16566	194.9
[M+NH4]+	380.20676	196.5
[M+K]+	401.13610	189.9
[M+H-H2O]+	345.17020	178.6
[M+HCOO]-	407.17114	199.8
[M+CH3COO]-	421.18679	215.2
[M+Na-2H]-	383.14761	181.7
[M]+	362.17239	186.3
[M]-	362.17349	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18022

185.5

[M+Na]+

385.16216

190.5

[M-H]-

361.16566

194.9

[M+NH4]+

380.20676

196.5

[M+K]+

401.13610

189.9

[M+H-H2O]+

345.17020

178.6

[M+HCOO]-

407.17114

199.8

[M+CH3COO]-

421.18679

215.2

[M+Na-2H]-

383.14761

181.7

[M]+

362.17239

186.3

[M]-

362.17349

186.3

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

5-(3'-hydroxyphenyl)-gamma-valerolactone-3'-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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