PubChemLite - Chembl1381011 (C24H26N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC)/C(=O)NCCCN3C=CN=C3

InChI

InChI=1S/C24H26N4O3/c1-18-4-8-20(9-5-18)23(29)27-22(16-19-6-10-21(31-2)11-7-19)24(30)26-12-3-14-28-15-13-25-17-28/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,26,30)(H,27,29)/b22-16-

InChIKey

VOQHCSWXTKIUGM-JWGURIENSA-N

Compound name

N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

Related CIDs

2D Structure

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]+	419.20778	203.1
[M+Na]+	441.18972	213.1
[M+NH4]+	436.23432	207.3
[M+K]+	457.16366	208.7
[M-H]-	417.19322	206.9
[M+Na-2H]-	439.17517	209.9
[M]+	418.19995	205.1
[M]-	418.20105	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20778

203.1

[M+Na]+

441.18972

213.1

[M+NH4]+

436.23432

207.3

[M+K]+

457.16366

208.7

[M-H]-

417.19322

206.9

[M+Na-2H]-

439.17517

209.9

[M]+

418.19995

205.1

[M]-

418.20105

205.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl1381011

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe