CID 56802

Br 89

Structural Information

Molecular Formula

C₂₀H₃₀N₂O₃

SMILES

CCC(C1=CC=CC=C1)(C(=O)NCCCN2CCCC2)C(=O)OCC

InChI

InChI=1S/C20H30N2O3/c1-3-20(19(24)25-4-2,17-11-6-5-7-12-17)18(23)21-13-10-16-22-14-8-9-15-22/h5-7,11-12H,3-4,8-10,13-16H2,1-2H3,(H,21,23)

InChIKey

BUHJJXPGTOKBQA-UHFFFAOYSA-N

Compound name

ethyl 2-phenyl-2-(3-pyrrolidin-1-ylpropylcarbamoyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 346.22565 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.232926	187.5
[M+Na]+	369.214868	188.6
[M-H]-	345.218374	191.0
[M+NH4]+	364.259473	200.0
[M+K]+	385.188808	185.9
[M+H-H2O]+	329.222910	178.7
[M+HCOO]-	391.223851	204.9
[M+CH3COO]-	405.239501	213.2
[M+Na-2H]-	367.200316	187.1
[M]+	346.22510142	187.3
[M]-	346.22619858	187.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.