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 182.5
[M+Na]+ 344.16210 192.2
[M-H]- 320.16560 185.5
[M+NH4]+ 339.20670 195.8
[M+K]+ 360.13604 182.0
[M+H-H2O]+ 304.17014 168.2
[M+HCOO]- 366.17108 192.7
[M+CH3COO]- 380.18673 190.1
[M+Na-2H]- 342.14755 184.0
[M]+ 321.17233 172.9
[M]- 321.17343 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.