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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.