PubChemLite - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-3'-o-glucuronide (C17H20O11)

Structural Information

Molecular Formula

SMILES

C1CC(=O)OC1CC2=CC(=C(C(=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(19)26-7)5-9(11(8)20)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h4-5,7,12-15,17-18,20-23H,1-3H2,(H,24,25)/t7?,12-,13-,14+,15-,17?/m0/s1

InChIKey

VQHXMQYHVVQQFP-CXWHQSFFSA-N

Compound name

(2S,3S,4S,5R)-6-[2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy]-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]+	401.10784	184.9
[M+Na]+	423.08978	188.9
[M-H]-	399.09328	188.6
[M+NH4]+	418.13438	190.5
[M+K]+	439.06372	189.4
[M+H-H2O]+	383.09782	178.7
[M+HCOO]-	445.09876	193.2
[M+CH3COO]-	459.11441	212.4
[M+Na-2H]-	421.07523	180.9
[M]+	400.10001	184.1
[M]-	400.10111	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.10784

184.9

[M+Na]+

423.08978

188.9

[M-H]-

399.09328

188.6

[M+NH4]+

418.13438

190.5

[M+K]+

439.06372

189.4

[M+H-H2O]+

383.09782

178.7

[M+HCOO]-

445.09876

193.2

[M+CH3COO]-

459.11441

212.4

[M+Na-2H]-

421.07523

180.9

[M]+

400.10001

184.1

[M]-

400.10111

184.1

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

5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-3'-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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