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]+ 274.18016 163.3
[M+Na]+ 296.16210 174.6
[M-H]- 272.16560 165.2
[M+NH4]+ 291.20670 179.8
[M+K]+ 312.13604 167.4
[M+H-H2O]+ 256.17014 152.1
[M+HCOO]- 318.17108 173.9
[M+CH3COO]- 332.18673 203.7
[M+Na-2H]- 294.14755 164.5
[M]+ 273.17233 156.1
[M]- 273.17343 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.