CID 3051079

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

Structural Information

Molecular Formula
C18H25NO4
SMILES
CC1=CC=C(C=C1)[C@@H]2C[C@@H]([C@](CN2C)(C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C18H25NO4/c1-12-6-8-15(9-7-12)16-10-17(22-13(2)20)18(4,11-19(16)5)23-14(3)21/h6-9,16-17H,10-11H2,1-5H3/t16-,17-,18+/m0/s1
InChIKey
DIPMVRAYSYDNEN-OKZBNKHCSA-N
Compound name
[(2S,4S,5R)-5-acetyloxy-1,5-dimethyl-2-(4-methylphenyl)piperidin-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.17834 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.185616 173.9
[M+Na]+ 342.167558 180.3
[M-H]- 318.171064 179.1
[M+NH4]+ 337.212163 189.2
[M+K]+ 358.141498 178.7
[M+H-H2O]+ 302.175600 166.5
[M+HCOO]- 364.176541 190.6
[M+CH3COO]- 378.192191 209.0
[M+Na-2H]- 340.153006 173.4
[M]+ 319.17779142 175.6
[M]- 319.17888858 175.6
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.