CID 3021467

4-((2-piperidino-alpha-(2-pyridyl)benzyl)aminocarbonylmethyl)benzoic acid

Structural Information

Molecular Formula
C26H27N3O3
SMILES
C1CCN(CC1)C2=CC=CC=C2C(C3=CC=CC=N3)NC(=O)CC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C26H27N3O3/c30-24(18-19-11-13-20(14-12-19)26(31)32)28-25(22-9-4-5-15-27-22)21-8-2-3-10-23(21)29-16-6-1-7-17-29/h2-5,8-15,25H,1,6-7,16-18H2,(H,28,30)(H,31,32)
InChIKey
BIHVQQCVIUUZEN-UHFFFAOYSA-N
Compound name
4-[2-oxo-2-[[(2-piperidin-1-ylphenyl)-pyridin-2-ylmethyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

429.20523 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.21251 203.0
[M+Na]+ 452.19445 203.2
[M-H]- 428.19795 209.5
[M+NH4]+ 447.23905 206.6
[M+K]+ 468.16839 197.3
[M+H-H2O]+ 412.20249 190.1
[M+HCOO]- 474.20343 216.0
[M+CH3COO]- 488.21908 208.2
[M+Na-2H]- 450.17990 202.5
[M]+ 429.20468 196.4
[M]- 429.20578 196.4
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