CID 3051065

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

Structural Information

Molecular Formula
C17H22FNO4
SMILES
CC(=O)O[C@H]1C[C@H](N(C[C@@]1(C)OC(=O)C)C)C2=CC=CC=C2F
InChI
InChI=1S/C17H22FNO4/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
TYVUMBCZKAYQMV-YESZJQIVSA-N
Compound name
[(2S,4S,5R)-5-acetyloxy-2-(2-fluorophenyl)-1,5-dimethylpiperidin-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.1533 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.16058 172.9
[M+Na]+ 346.14252 179.7
[M-H]- 322.14602 176.8
[M+NH4]+ 341.18712 187.9
[M+K]+ 362.11646 177.9
[M+H-H2O]+ 306.15056 164.6
[M+HCOO]- 368.15150 188.8
[M+CH3COO]- 382.16715 208.7
[M+Na-2H]- 344.12797 172.3
[M]+ 323.15275 173.2
[M]- 323.15385 173.2
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.