PubChemLite - Urolithin b 3-o-glucuronide (C19H16O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC2=O

InChI

InChI=1S/C19H16O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-5-6-10-9-3-1-2-4-11(9)18(25)27-12(10)7-8/h1-7,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19+/m0/s1

InChIKey

MHBWCULXQBVPQT-KSPMYQCISA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxobenzo[c]chromen-3-yl)oxyoxane-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]+	389.08672	184.3
[M+Na]+	411.06866	197.7
[M+NH4]+	406.11326	189.0
[M+K]+	427.04260	194.7
[M-H]-	387.07216	188.3
[M+Na-2H]-	409.05411	186.2
[M]+	388.07889	187.2
[M]-	388.07999	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.08672

184.3

[M+Na]+

411.06866

197.7

[M+NH4]+

406.11326

189.0

[M+K]+

427.04260

194.7

[M-H]-

387.07216

188.3

[M+Na-2H]-

409.05411

186.2

[M]+

388.07889

187.2

[M]-

388.07999

187.2

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

Urolithin b 3-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe