CID 169502158

R,s-erythro-hydrobupropion-glucuronide

Structural Information

Molecular Formula
C19H28ClNO7
SMILES
C[C@@H]([C@@H](C1=CC(=CC=C1)Cl)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)NC(C)(C)C
InChI
InChI=1S/C19H28ClNO7/c1-9(21-19(2,3)4)15(10-6-5-7-11(20)8-10)27-18-14(24)12(22)13(23)16(28-18)17(25)26/h5-9,12-16,18,21-24H,1-4H3,(H,25,26)/t9-,12-,13-,14+,15-,16-,18?/m0/s1
InChIKey
UHJXGGJVXVCTLU-COCKDESMSA-N
Compound name
(2S,3S,4S,5R)-6-[(1R,2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

417.15543 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.16271 194.0
[M+Na]+ 440.14465 197.1
[M-H]- 416.14815 195.8
[M+NH4]+ 435.18925 201.0
[M+K]+ 456.11859 195.6
[M+H-H2O]+ 400.15269 188.6
[M+HCOO]- 462.15363 199.2
[M+CH3COO]- 476.16928 221.5
[M+Na-2H]- 438.13010 190.8
[M]+ 417.15488 194.8
[M]- 417.15598 194.8
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.