Paroxetine metabolite m-i-glucuronide (C25H30FNO9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)OC[C@@H]2CNCC[C@H]2C3=CC=C(C=C3)F)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C25H30FNO9/c1-33-18-7-6-16(10-19(18)35-25-22(30)20(28)21(29)23(36-25)24(31)32)34-12-14-11-27-9-8-17(14)13-2-4-15(26)5-3-13/h2-7,10,14,17,20-23,25,27-30H,8-9,11-12H2,1H3,(H,31,32)/t14-,17-,20?,21?,22?,23?,25?/m0/s1

InChIKey

KZKRKCFRHGPPLH-DWJNZUPPSA-N

Compound name

6-[5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2-methoxyphenoxy]-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]+	508.197736	218.2
[M+Na]+	530.179678	219.4
[M-H]-	506.183184	221.4
[M+NH4]+	525.224283	217.4
[M+K]+	546.153618	217.3
[M+H-H2O]+	490.187720	206.2
[M+HCOO]-	552.188661	222.2
[M+CH3COO]-	566.204311	235.1
[M+Na-2H]-	528.165126	211.9
[M]+	507.18991142	213.4
[M]-	507.19100858	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.197736

218.2

[M+Na]+

530.179678

219.4

[M-H]-

506.183184

221.4

[M+NH4]+

525.224283

217.4

[M+K]+

546.153618

217.3

[M+H-H2O]+

490.187720

206.2

[M+HCOO]-

552.188661

222.2

[M+CH3COO]-

566.204311

235.1

[M+Na-2H]-

528.165126

211.9

[M]+

507.18991142

213.4

[M]-

507.19100858

213.4

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

Paroxetine metabolite m-i-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe