CID 169502060

S-4'-hydroxybupropion-glucuronide

Structural Information

Molecular Formula
C19H26ClNO8
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

431.1347 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.14198 194.5
[M+Na]+ 454.12392 198.5
[M-H]- 430.12742 196.7
[M+NH4]+ 449.16852 201.0
[M+K]+ 470.09786 197.4
[M+H-H2O]+ 414.13196 189.2
[M+HCOO]- 476.13290 200.0
[M+CH3COO]- 490.14855 224.8
[M+Na-2H]- 452.10937 191.1
[M]+ 431.13415 196.5
[M]- 431.13525 196.5
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.