CID 118753189

Chembl3526942

Structural Information

Molecular Formula

C₂₁H₂₃N₃O₂

SMILES

CC1=C(C2=C(N1)C=C(C=C2)O)CCNCC3=CC=C(C=C3)/C=C/C(=O)N

InChI

InChI=1S/C21H23N3O2/c1-14-18(19-8-7-17(25)12-20(19)24-14)10-11-23-13-16-4-2-15(3-5-16)6-9-21(22)26/h2-9,12,23-25H,10-11,13H2,1H3,(H2,22,26)/b9-6+

InChIKey

UBAQJMHJQGDBBO-RMKNXTFCSA-N

Compound name

(E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 349.17902 Da
Monoisotopic Mass: 2.7
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]+	350.186296	184.5
[M+Na]+	372.168238	191.3
[M-H]-	348.171744	188.2
[M+NH4]+	367.212843	197.1
[M+K]+	388.142178	183.7
[M+H-H2O]+	332.176280	176.1
[M+HCOO]-	394.177221	205.3
[M+CH3COO]-	408.192871	215.3
[M+Na-2H]-	370.153686	185.5
[M]+	349.17847142	183.8
[M]-	349.17956858	183.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.