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]+ 260.16451 160.8
[M+Na]+ 282.14645 171.7
[M-H]- 258.14995 162.4
[M+NH4]+ 277.19105 177.5
[M+K]+ 298.12039 164.4
[M+H-H2O]+ 242.15449 149.4
[M+HCOO]- 304.15543 171.6
[M+CH3COO]- 318.17108 199.9
[M+Na-2H]- 280.13190 162.9
[M]+ 259.15668 152.8
[M]- 259.15778 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.