CID 3078343

Brn 3554380

Structural Information

Molecular Formula
C17H23NO2
SMILES
CC1=CC(=C(C=C1)[C@@H]2C[C@]([C@@](CN2C)(C)O)(C#C)O)C
InChI
InChI=1S/C17H23NO2/c1-6-17(20)10-15(18(5)11-16(17,4)19)14-8-7-12(2)9-13(14)3/h1,7-9,15,19-20H,10-11H2,2-5H3/t15-,16-,17-/m0/s1
InChIKey
CGXPMEIRJZQJQM-ULQDDVLXSA-N
Compound name
(3S,4R,6S)-6-(2,4-dimethylphenyl)-4-ethynyl-1,3-dimethylpiperidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.17288 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.180156 163.3
[M+Na]+ 296.162098 174.6
[M-H]- 272.165604 165.2
[M+NH4]+ 291.206703 179.8
[M+K]+ 312.136038 167.4
[M+H-H2O]+ 256.170140 152.1
[M+HCOO]- 318.171081 173.9
[M+CH3COO]- 332.186731 203.7
[M+Na-2H]- 294.147546 164.5
[M]+ 273.17233142 156.1
[M]- 273.17342858 156.1
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.