S-4'-hydroxybupropion-glucuronide (C19H26ClNO8)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)C1=CC(=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)Cl)NC(C)(C)C

InChI

InChI=1S/C19H26ClNO8/c1-8(21-19(2,3)4)12(22)9-5-6-11(10(20)7-9)28-18-15(25)13(23)14(24)16(29-18)17(26)27/h5-8,13-16,18,21,23-25H,1-4H3,(H,26,27)/t8-,13-,14-,15+,16-,18?/m0/s1

InChIKey

PJVMORCDFQJQBG-IEGSMEOMSA-N

Compound name

(2S,3S,4S,5R)-6-[4-[(2S)-2-(tert-butylamino)propanoyl]-2-chlorophenoxy]-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	194.5
[M+Na]+	454.123918	198.5
[M-H]-	430.127424	196.7
[M+NH4]+	449.168523	201.0
[M+K]+	470.097858	197.4
[M+H-H2O]+	414.131960	189.2
[M+HCOO]-	476.132901	200.0
[M+CH3COO]-	490.148551	224.8
[M+Na-2H]-	452.109366	191.1
[M]+	431.13415142	196.5
[M]-	431.13524858	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.141976

194.5

[M+Na]+

454.123918

198.5

[M-H]-

430.127424

196.7

[M+NH4]+

449.168523

201.0

[M+K]+

470.097858

197.4

[M+H-H2O]+

414.131960

189.2

[M+HCOO]-

476.132901

200.0

[M+CH3COO]-

490.148551

224.8

[M+Na-2H]-

452.109366

191.1

[M]+

431.13415142

196.5

[M]-

431.13524858

196.5

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

S-4'-hydroxybupropion-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe