CID 55483

Dopexamine

Structural Information

Molecular Formula

C₂₂H₃₂N₂O₂

SMILES

C1=CC=C(C=C1)CCNCCCCCCNCCC2=CC(=C(C=C2)O)O

InChI

InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2

InChIKey

RYBJORHCUPVNMB-UHFFFAOYSA-N

Compound name

4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 375
References: 4384
Patents: 356.24637 Da
Monoisotopic Mass: 2.5
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]+	357.253646	188.2
[M+Na]+	379.235588	190.3
[M-H]-	355.239094	190.7
[M+NH4]+	374.280193	198.8
[M+K]+	395.209528	184.0
[M+H-H2O]+	339.243630	179.0
[M+HCOO]-	401.244571	209.3
[M+CH3COO]-	415.260221	217.5
[M+Na-2H]-	377.221036	190.6
[M]+	356.24582142	188.5
[M]-	356.24691858	188.5

Literature stripe

literature stripe

Patent stripe

patents stripe