CID 3069449

3,4-piperidinediol, 4-ethynyl-3-methyl-6-phenyl-1-(phenylmethyl)-, (3-alpha,4-alpha,6-beta)-

Structural Information

Molecular Formula
C21H23NO2
SMILES
C[C@@]1(CN([C@@H](C[C@@]1(C#C)O)C2=CC=CC=C2)CC3=CC=CC=C3)O
InChI
InChI=1S/C21H23NO2/c1-3-21(24)14-19(18-12-8-5-9-13-18)22(16-20(21,2)23)15-17-10-6-4-7-11-17/h1,4-13,19,23-24H,14-16H2,2H3/t19-,20-,21+/m0/s1
InChIKey
KQOZLDIEEPSDIQ-PCCBWWKXSA-N
Compound name
(3S,4S,6S)-1-benzyl-4-ethynyl-3-methyl-6-phenylpiperidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.17288 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18016 175.3
[M+Na]+ 344.16210 188.8
[M+NH4]+ 339.20670 182.1
[M+K]+ 360.13604 174.7
[M-H]- 320.16560 172.1
[M+Na-2H]- 342.14755 182.8
[M]+ 321.17233 175.9
[M]- 321.17343 175.9
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.