CID 3044648

4-piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, octyl ester, ethanedioate (1:2)

Structural Information

Molecular Formula
C21H34N2O2
SMILES
CCCCCCCCOC(=O)C1(CCN(CC1)CC2=CC=CC=C2)N
InChI
InChI=1S/C21H34N2O2/c1-2-3-4-5-6-10-17-25-20(24)21(22)13-15-23(16-14-21)18-19-11-8-7-9-12-19/h7-9,11-12H,2-6,10,13-18,22H2,1H3
InChIKey
UEOCDWBGBOBONR-UHFFFAOYSA-N
Compound name
octyl 4-amino-1-benzylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.26202 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.26930 189.3
[M+Na]+ 369.25124 190.7
[M-H]- 345.25474 191.8
[M+NH4]+ 364.29584 202.0
[M+K]+ 385.22518 186.6
[M+H-H2O]+ 329.25928 179.9
[M+HCOO]- 391.26022 205.7
[M+CH3COO]- 405.27587 215.0
[M+Na-2H]- 367.23669 189.3
[M]+ 346.26147 187.4
[M]- 346.26257 187.4
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

patents stripe