324564-94-5 (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]+	419.207776	202.4
[M+Na]+	441.189718	205.2
[M-H]-	417.193224	209.0
[M+NH4]+	436.234323	210.0
[M+K]+	457.163658	200.2
[M+H-H2O]+	401.197760	190.8
[M+HCOO]-	463.198701	223.0
[M+CH3COO]-	477.214351	229.6
[M+Na-2H]-	439.175166	201.6
[M]+	418.19995142	203.4
[M]-	418.20104858	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.207776

202.4

[M+Na]+

441.189718

205.2

[M-H]-

417.193224

209.0

[M+NH4]+

436.234323

210.0

[M+K]+

457.163658

200.2

[M+H-H2O]+

401.197760

190.8

[M+HCOO]-

463.198701

223.0

[M+CH3COO]-

477.214351

229.6

[M+Na-2H]-

439.175166

201.6

[M]+

418.19995142

203.4

[M]-

418.20104858

203.4

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

324564-94-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe