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]+ 322.18016 183.3
[M+Na]+ 344.16210 193.1
[M-H]- 320.16560 186.4
[M+NH4]+ 339.20670 196.8
[M+K]+ 360.13604 183.0
[M+H-H2O]+ 304.17014 169.1
[M+HCOO]- 366.17108 193.5
[M+CH3COO]- 380.18673 190.9
[M+Na-2H]- 342.14755 184.7
[M]+ 321.17233 173.6
[M]- 321.17343 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.