CID 169501949

S,s-threo-hydrobupropion-glucuronide

Structural Information

Molecular Formula
C22H34ClNO4
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

411.21765 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.22493 200.3
[M+Na]+ 434.20687 204.3
[M-H]- 410.21037 205.7
[M+NH4]+ 429.25147 210.1
[M+K]+ 450.18081 201.9
[M+H-H2O]+ 394.21491 194.1
[M+HCOO]- 456.21585 208.4
[M+CH3COO]- 470.23150 229.5
[M+Na-2H]- 432.19232 196.1
[M]+ 411.21710 203.2
[M]- 411.21820 203.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.