PubChemLite - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-4'-o-glucuronide (C17H20O10)

Structural Information

Molecular Formula

SMILES

C1CC(=O)OC1CC2=CC(=C(C=C2)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)O)O)O)O)O

InChI

InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)/t8?,12-,13-,14+,15-,17+/m1/s1

InChIKey

OTBJYBQGMPICIK-GHPVWUPISA-N

Compound name

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-hydroxy-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]+	385.11293	182.3
[M+Na]+	407.09487	186.3
[M-H]-	383.09837	187.0
[M+NH4]+	402.13947	189.2
[M+K]+	423.06881	186.5
[M+H-H2O]+	367.10291	176.0
[M+HCOO]-	429.10385	192.1
[M+CH3COO]-	443.11950	209.9
[M+Na-2H]-	405.08032	179.0
[M]+	384.10510	181.4
[M]-	384.10620	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.11293

182.3

[M+Na]+

407.09487

186.3

[M-H]-

383.09837

187.0

[M+NH4]+

402.13947

189.2

[M+K]+

423.06881

186.5

[M+H-H2O]+

367.10291

176.0

[M+HCOO]-

429.10385

192.1

[M+CH3COO]-

443.11950

209.9

[M+Na-2H]-

405.08032

179.0

[M]+

384.10510

181.4

[M]-

384.10620

181.4

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-4'-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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