S,s-threo-hydrobupropion-glucuronide (C22H34ClNO4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H](OC([C@@H]1C)O[C@@H](C2=CC(=CC=C2)Cl)[C@H](C)NC(C)(C)C)C(=O)O)C

InChI

InChI=1S/C22H34ClNO4/c1-12-13(2)18(20(25)26)27-21(14(12)3)28-19(15(4)24-22(5,6)7)16-9-8-10-17(23)11-16/h8-15,18-19,21,24H,1-7H3,(H,25,26)/t12-,13-,14+,15-,18-,19+,21?/m0/s1

InChIKey

KFAATCBDXXZIMR-LETKRAMSSA-N

Compound name

(2S,3S,4S,5R)-6-[(1S,2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propoxy]-3,4,5-trimethyloxane-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]+	412.224926	200.3
[M+Na]+	434.206868	204.3
[M-H]-	410.210374	205.7
[M+NH4]+	429.251473	210.1
[M+K]+	450.180808	201.9
[M+H-H2O]+	394.214910	194.1
[M+HCOO]-	456.215851	208.4
[M+CH3COO]-	470.231501	229.5
[M+Na-2H]-	432.192316	196.1
[M]+	411.21710142	203.2
[M]-	411.21819858	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.224926

200.3

[M+Na]+

434.206868

204.3

[M-H]-

410.210374

205.7

[M+NH4]+

429.251473

210.1

[M+K]+

450.180808

201.9

[M+H-H2O]+

394.214910

194.1

[M+HCOO]-

456.215851

208.4

[M+CH3COO]-

470.231501

229.5

[M+Na-2H]-

432.192316

196.1

[M]+

411.21710142

203.2

[M]-

411.21819858

203.2

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

S,s-threo-hydrobupropion-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe