CID 3078339

Trans-1,3-dimethyl-4-ethynyl-6-(4-methoxyphenyl)-3,4-piperidinediol

Structural Information

Molecular Formula
C16H21NO3
SMILES
C[C@@]1(CN([C@@H](C[C@@]1(C#C)O)C2=CC=C(C=C2)OC)C)O
InChI
InChI=1S/C16H21NO3/c1-5-16(19)10-14(17(3)11-15(16,2)18)12-6-8-13(20-4)9-7-12/h1,6-9,14,18-19H,10-11H2,2-4H3/t14-,15-,16+/m0/s1
InChIKey
PSZNYNIWWBSFKB-HRCADAONSA-N
Compound name
(3S,4S,6S)-4-ethynyl-6-(4-methoxyphenyl)-1,3-dimethylpiperidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.15213 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 163.3
[M+Na]+ 298.141348 173.9
[M-H]- 274.144854 164.8
[M+NH4]+ 293.185953 179.2
[M+K]+ 314.115288 167.4
[M+H-H2O]+ 258.149390 151.7
[M+HCOO]- 320.150331 174.2
[M+CH3COO]- 334.165981 201.8
[M+Na-2H]- 296.126796 165.5
[M]+ 275.15158142 156.6
[M]- 275.15267858 156.6
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.