CID 3078340

Brn 3558889

Structural Information

Molecular Formula
C21H23NO2
SMILES
C[C@@]1(CN([C@@H](C[C@@]1(C#CC2=CC=CC=C2)O)C3=CC=CC=C3)C)O
InChI
InChI=1S/C21H23NO2/c1-20(23)16-22(2)19(18-11-7-4-8-12-18)15-21(20,24)14-13-17-9-5-3-6-10-17/h3-12,19,23-24H,15-16H2,1-2H3/t19-,20-,21+/m0/s1
InChIKey
YILNCKODXJTICZ-PCCBWWKXSA-N
Compound name
(3S,4S,6S)-1,3-dimethyl-6-phenyl-4-(2-phenylethynyl)piperidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.17288 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.180156 183.3
[M+Na]+ 344.162098 193.1
[M-H]- 320.165604 186.4
[M+NH4]+ 339.206703 196.8
[M+K]+ 360.136038 183.0
[M+H-H2O]+ 304.170140 169.1
[M+HCOO]- 366.171081 193.5
[M+CH3COO]- 380.186731 190.9
[M+Na-2H]- 342.147546 184.7
[M]+ 321.17233142 173.6
[M]- 321.17342858 173.6
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.