CID 3044652

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

Structural Information

Molecular Formula
C25H42N2O2
SMILES
CCCCCCCCCCCCOC(=O)C1(CCN(CC1)CC2=CC=CC=C2)N
InChI
InChI=1S/C25H42N2O2/c1-2-3-4-5-6-7-8-9-10-14-21-29-24(28)25(26)17-19-27(20-18-25)22-23-15-12-11-13-16-23/h11-13,15-16H,2-10,14,17-22,26H2,1H3
InChIKey
YHOBLWNVWPHNBB-UHFFFAOYSA-N
Compound name
dodecyl 4-amino-1-benzylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.32462 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.33190 206.3
[M+Na]+ 425.31384 205.9
[M-H]- 401.31734 207.9
[M+NH4]+ 420.35844 216.6
[M+K]+ 441.28778 200.9
[M+H-H2O]+ 385.32188 196.1
[M+HCOO]- 447.32282 221.2
[M+CH3COO]- 461.33847 226.8
[M+Na-2H]- 423.29929 204.2
[M]+ 402.32407 205.8
[M]- 402.32517 205.8
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

patents stripe