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]+ 322.180156 182.5
[M+Na]+ 344.162098 192.2
[M-H]- 320.165604 185.5
[M+NH4]+ 339.206703 195.8
[M+K]+ 360.136038 182.0
[M+H-H2O]+ 304.170140 168.2
[M+HCOO]- 366.171081 192.7
[M+CH3COO]- 380.186731 190.1
[M+Na-2H]- 342.147546 184.0
[M]+ 321.17233142 172.9
[M]- 321.17342858 172.9
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.