CID 71934

Fenalcomine

Structural Information

Molecular Formula

C₂₀H₂₇NO₂

SMILES

CCC(C1=CC=C(C=C1)OCCNC(C)CC2=CC=CC=C2)O

InChI

InChI=1S/C20H27NO2/c1-3-20(22)18-9-11-19(12-10-18)23-14-13-21-16(2)15-17-7-5-4-6-8-17/h4-12,16,20-22H,3,13-15H2,1-2H3

InChIKey

DOBLSWXRNYSVDC-UHFFFAOYSA-N

Compound name

1-[4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 2396
Patents: 313.2042 Da
Monoisotopic Mass: 3.9
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]+	314.211476	178.6
[M+Na]+	336.193418	181.4
[M-H]-	312.196924	182.7
[M+NH4]+	331.238023	191.6
[M+K]+	352.167358	177.3
[M+H-H2O]+	296.201460	169.9
[M+HCOO]-	358.202401	198.8
[M+CH3COO]-	372.218051	209.2
[M+Na-2H]-	334.178866	180.1
[M]+	313.20365142	179.1
[M]-	313.20474858	179.1

Literature stripe

literature stripe

Patent stripe

patents stripe