CID 3021471

4-(2-oxo-2-((1-(2-(1-piperidinyl)phenyl)butyl)amino)ethyl)benzoic acid

Structural Information

Molecular Formula
C24H30N2O3
SMILES
CCCC(C1=CC=CC=C1N2CCCCC2)NC(=O)CC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C24H30N2O3/c1-2-8-21(20-9-4-5-10-22(20)26-15-6-3-7-16-26)25-23(27)17-18-11-13-19(14-12-18)24(28)29/h4-5,9-14,21H,2-3,6-8,15-17H2,1H3,(H,25,27)(H,28,29)
InChIKey
FZOSSMRFMRLQEU-UHFFFAOYSA-N
Compound name
4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

394.22565 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.23293 197.4
[M+Na]+ 417.21487 197.6
[M-H]- 393.21837 202.3
[M+NH4]+ 412.25947 204.8
[M+K]+ 433.18881 192.8
[M+H-H2O]+ 377.22291 186.7
[M+HCOO]- 439.22385 211.4
[M+CH3COO]- 453.23950 223.0
[M+Na-2H]- 415.20032 195.0
[M]+ 394.22510 192.6
[M]- 394.22620 192.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe