CID 204684

1-piperazinepropanol, n-(o-tolyl)-alpha-(3,4,5-trimethoxyphenyl)-, dihydrochloride

Structural Information

Molecular Formula

C₂₃H₃₂N₂O₄

SMILES

CC1=CC=CC=C1N2CCN(CC2)CCC(C3=CC(=C(C(=C3)OC)OC)OC)O

InChI

InChI=1S/C23H32N2O4/c1-17-7-5-6-8-19(17)25-13-11-24(12-14-25)10-9-20(26)18-15-21(27-2)23(29-4)22(16-18)28-3/h5-8,15-16,20,26H,9-14H2,1-4H3

InChIKey

DLQUAXDVXRFXGM-UHFFFAOYSA-N

Compound name

3-[4-(2-methylphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 400.2362 Da
Monoisotopic Mass: 3.3
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]+	401.243476	200.3
[M+Na]+	423.225418	204.3
[M-H]-	399.228924	205.0
[M+NH4]+	418.270023	207.5
[M+K]+	439.199358	200.3
[M+H-H2O]+	383.233460	188.8
[M+HCOO]-	445.234401	213.9
[M+CH3COO]-	459.250051	223.7
[M+Na-2H]-	421.210866	197.9
[M]+	400.23565142	201.5
[M]-	400.23674858	201.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.