CID 120820

1-phenyl-1-(2',5'-dimethoxyphenyl)-3-piperidinobutanol

Structural Information

Molecular Formula

C₂₃H₃₁NO₃

SMILES

CC(CC(C1=CC=CC=C1)(C2=C(C=CC(=C2)OC)OC)O)N3CCCCC3

InChI

InChI=1S/C23H31NO3/c1-18(24-14-8-5-9-15-24)17-23(25,19-10-6-4-7-11-19)21-16-20(26-2)12-13-22(21)27-3/h4,6-7,10-13,16,18,25H,5,8-9,14-15,17H2,1-3H3

InChIKey

JPHDBGRDGGXWHL-UHFFFAOYSA-N

Compound name

1-(2,5-dimethoxyphenyl)-1-phenyl-3-piperidin-1-ylbutan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 369.2304 Da
Monoisotopic Mass: 4.2
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]+	370.237676	192.1
[M+Na]+	392.219618	194.0
[M-H]-	368.223124	197.4
[M+NH4]+	387.264223	201.3
[M+K]+	408.193558	189.9
[M+H-H2O]+	352.227660	181.9
[M+HCOO]-	414.228601	205.4
[M+CH3COO]-	428.244251	215.6
[M+Na-2H]-	390.205066	192.7
[M]+	369.22985142	189.7
[M]-	369.23094858	189.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.