Paroxetine metabolite m-iii-glucuronide (C18H24FNO7)

Structural Information

Molecular Formula

SMILES

C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C18H24FNO7/c19-11-3-1-9(2-4-11)12-5-6-20-7-10(12)8-26-18-15(23)13(21)14(22)16(27-18)17(24)25/h1-4,10,12-16,18,20-23H,5-8H2,(H,24,25)/t10-,12-,13?,14?,15?,16?,18?/m0/s1

InChIKey

SURBDKBMJQZHEV-VJSQZZMNSA-N

Compound name

6-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-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]+	386.160976	189.3
[M+Na]+	408.142918	191.7
[M-H]-	384.146424	189.5
[M+NH4]+	403.187523	194.1
[M+K]+	424.116858	188.7
[M+H-H2O]+	368.150960	179.8
[M+HCOO]-	430.151901	194.4
[M+CH3COO]-	444.167551	210.0
[M+Na-2H]-	406.128366	184.9
[M]+	385.15315142	181.1
[M]-	385.15424858	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.160976

189.3

[M+Na]+

408.142918

191.7

[M-H]-

384.146424

189.5

[M+NH4]+

403.187523

194.1

[M+K]+

424.116858

188.7

[M+H-H2O]+

368.150960

179.8

[M+HCOO]-

430.151901

194.4

[M+CH3COO]-

444.167551

210.0

[M+Na-2H]-

406.128366

184.9

[M]+

385.15315142

181.1

[M]-

385.15424858

181.1

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

Paroxetine metabolite m-iii-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe