CID 3060637

3-piperidinecarboxylic acid, 4-hydroxy-1-isobutyl-, ethyl ester, benzoate (ester), hydrochloride

Structural Information

Molecular Formula
C19H27NO4
SMILES
CCOC(=O)C1CN(CCC1OC(=O)C2=CC=CC=C2)CC(C)C
InChI
InChI=1S/C19H27NO4/c1-4-23-19(22)16-13-20(12-14(2)3)11-10-17(16)24-18(21)15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13H2,1-3H3
InChIKey
MGVBQAUTKXQYDO-UHFFFAOYSA-N
Compound name
ethyl 4-benzoyloxy-1-(2-methylpropyl)piperidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.194 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.201276 180.9
[M+Na]+ 356.183218 183.7
[M-H]- 332.186724 184.8
[M+NH4]+ 351.227823 192.7
[M+K]+ 372.157158 181.8
[M+H-H2O]+ 316.191260 172.0
[M+HCOO]- 378.192201 196.2
[M+CH3COO]- 392.207851 210.8
[M+Na-2H]- 354.168666 178.6
[M]+ 333.19345142 181.1
[M]- 333.19454858 181.1
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.