CID 120931

Fc 586

Structural Information

Molecular Formula

C₂₂H₂₈N₂O₂

SMILES

CC1=C(C(=CC=C1)C)OC(=O)C(CC2=CC=CC=C2)N3CCN(CC3)C

InChI

InChI=1S/C22H28N2O2/c1-17-8-7-9-18(2)21(17)26-22(25)20(16-19-10-5-4-6-11-19)24-14-12-23(3)13-15-24/h4-11,20H,12-16H2,1-3H3

InChIKey

UPWFSPZOKYSXEJ-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl) 2-(4-methylpiperazin-1-yl)-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 352.2151 Da
Monoisotopic Mass: 4.3
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]+	353.222376	188.3
[M+Na]+	375.204318	191.9
[M-H]-	351.207824	193.9
[M+NH4]+	370.248923	197.7
[M+K]+	391.178258	187.2
[M+H-H2O]+	335.212360	177.0
[M+HCOO]-	397.213301	202.7
[M+CH3COO]-	411.228951	215.9
[M+Na-2H]-	373.189766	187.1
[M]+	352.21455142	186.0
[M]-	352.21564858	186.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.