CID 3051081

3,4-piperidinediol, 6-(2-chlorophenyl)-1,3-dimethyl-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-

Structural Information

Molecular Formula
C17H22ClNO4
SMILES
CC(=O)O[C@H]1C[C@H](N(C[C@@]1(C)OC(=O)C)C)C2=CC=CC=C2Cl
InChI
InChI=1S/C17H22ClNO4/c1-11(20)22-16-9-15(13-7-5-6-8-14(13)18)19(4)10-17(16,3)23-12(2)21/h5-8,15-16H,9-10H2,1-4H3/t15-,16-,17+/m0/s1
InChIKey
HMCXNNBNPXJKSB-YESZJQIVSA-N
Compound name
[(2S,4S,5R)-5-acetyloxy-2-(2-chlorophenyl)-1,5-dimethylpiperidin-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.12375 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13103 174.2
[M+Na]+ 362.11297 181.8
[M-H]- 338.11647 179.5
[M+NH4]+ 357.15757 189.7
[M+K]+ 378.08691 178.7
[M+H-H2O]+ 322.12101 167.8
[M+HCOO]- 384.12195 186.9
[M+CH3COO]- 398.13760 209.6
[M+Na-2H]- 360.09842 174.0
[M]+ 339.12320 177.8
[M]- 339.12430 177.8
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.