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

Structural Information

Molecular Formula

SMILES

C1CC(=O)OC1CC2=CC(=CC(=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/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)/t9?,12-,13-,14+,15-,17+/m0/s1

InChIKey

RUSMDDXSDLDLKU-PHPHFFAHSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-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]+	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',5'-dihydroxyphenyl)-gamma-valerolactone 3-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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