S,s-hydroxybupropion-glucuronide (C19H26ClNO8)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@](OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C19H26ClNO8/c1-9-19(27-8-18(2,3)21-9,10-5-4-6-11(20)7-10)29-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-7,9,12-15,17,21-24H,8H2,1-3H3,(H,25,26)/t9-,12-,13-,14+,15-,17?,19-/m0/s1

InChIKey

JNZCHRGIKZTWNU-DIFZNBGCSA-N

Compound name

(2S,3S,4S,5R)-6-[(2R,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-yl]oxy-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]+	432.141976	195.7
[M+Na]+	454.123918	201.4
[M-H]-	430.127424	199.0
[M+NH4]+	449.168523	203.0
[M+K]+	470.097858	200.2
[M+H-H2O]+	414.131960	190.0
[M+HCOO]-	476.132901	196.6
[M+CH3COO]-	490.148551	217.6
[M+Na-2H]-	452.109366	194.8
[M]+	431.13415142	195.2
[M]-	431.13524858	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.141976

195.7

[M+Na]+

454.123918

201.4

[M-H]-

430.127424

199.0

[M+NH4]+

449.168523

203.0

[M+K]+

470.097858

200.2

[M+H-H2O]+

414.131960

190.0

[M+HCOO]-

476.132901

196.6

[M+CH3COO]-

490.148551

217.6

[M+Na-2H]-

452.109366

194.8

[M]+

431.13415142

195.2

[M]-

431.13524858

195.2

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

S,s-hydroxybupropion-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe