CID 3053811

Isonipecotic acid, 3,5-bis(piperidinomethyl)-4-phenyl-1-propyl-, ethyl ester, oxalate

Structural Information

Molecular Formula
C29H47N3O2
SMILES
CCCN1CC(C(C(C1)CN2CCCCC2)(C3=CC=CC=C3)C(=O)OCC)CN4CCCCC4
InChI
InChI=1S/C29H47N3O2/c1-3-16-32-23-26(21-30-17-10-6-11-18-30)29(28(33)34-4-2,25-14-8-5-9-15-25)27(24-32)22-31-19-12-7-13-20-31/h5,8-9,14-15,26-27H,3-4,6-7,10-13,16-24H2,1-2H3
InChIKey
OLKDCBIAQSLSQZ-UHFFFAOYSA-N
Compound name
ethyl 4-phenyl-3,5-bis(piperidin-1-ylmethyl)-1-propylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.36682 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.37410 224.2
[M+Na]+ 492.35604 220.7
[M-H]- 468.35954 228.0
[M+NH4]+ 487.40064 228.0
[M+K]+ 508.32998 215.1
[M+H-H2O]+ 452.36408 209.2
[M+HCOO]- 514.36502 228.1
[M+CH3COO]- 528.38067 235.9
[M+Na-2H]- 490.34149 217.4
[M]+ 469.36627 214.0
[M]- 469.36737 214.0
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.