CID 210460

21263-19-4

Structural Information

Molecular Formula

C₂₈H₄₀N₂O₃

SMILES

CC(C)CCOC(CN1CCN(CC1)CC(C)C(=O)C2=CC=C(C=C2)OC)C3=CC=CC=C3

InChI

InChI=1S/C28H40N2O3/c1-22(2)14-19-33-27(24-8-6-5-7-9-24)21-30-17-15-29(16-18-30)20-23(3)28(31)25-10-12-26(32-4)13-11-25/h5-13,22-23,27H,14-21H2,1-4H3

InChIKey

AJHQQKYQYHEKQZ-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)-2-methyl-3-[4-[2-(3-methylbutoxy)-2-phenylethyl]piperazin-1-yl]propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 452.3039 Da
Monoisotopic Mass: 5.0
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]+	453.311176	215.8
[M+Na]+	475.293118	214.7
[M-H]-	451.296624	219.8
[M+NH4]+	470.337723	220.3
[M+K]+	491.267058	210.7
[M+H-H2O]+	435.301160	203.3
[M+HCOO]-	497.302101	226.2
[M+CH3COO]-	511.317751	236.5
[M+Na-2H]-	473.278566	210.2
[M]+	452.30335142	215.4
[M]-	452.30444858	215.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.