CID 169501929

S,s-hydroxybupropion-glucuronide

Structural Information

Molecular Formula
C19H26ClNO8
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

431.1347 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.14198 195.7
[M+Na]+ 454.12392 201.4
[M-H]- 430.12742 199.0
[M+NH4]+ 449.16852 203.0
[M+K]+ 470.09786 200.2
[M+H-H2O]+ 414.13196 190.0
[M+HCOO]- 476.13290 196.6
[M+CH3COO]- 490.14855 217.6
[M+Na-2H]- 452.10937 194.8
[M]+ 431.13415 195.2
[M]- 431.13525 195.2
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.