CID 3078338

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

Structural Information

Molecular Formula
C16H21NO2
SMILES
CC1=CC=C(C=C1)[C@@H]2C[C@@]([C@@](CN2C)(C)O)(C#C)O
InChI
InChI=1S/C16H21NO2/c1-5-16(19)10-14(17(4)11-15(16,3)18)13-8-6-12(2)7-9-13/h1,6-9,14,18-19H,10-11H2,2-4H3/t14-,15-,16+/m0/s1
InChIKey
XDNDBMFQHOOPHT-HRCADAONSA-N
Compound name
(3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.15723 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.164506 160.8
[M+Na]+ 282.146448 171.7
[M-H]- 258.149954 162.4
[M+NH4]+ 277.191053 177.5
[M+K]+ 298.120388 164.4
[M+H-H2O]+ 242.154490 149.4
[M+HCOO]- 304.155431 171.6
[M+CH3COO]- 318.171081 199.9
[M+Na-2H]- 280.131896 162.9
[M]+ 259.15668142 152.8
[M]- 259.15777858 152.8
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.