PubChemLite - 4-chloro-n-[(z)-2-(3,4-dimethoxyphenyl)-1-({[3-(1h-imidazol-1-yl)propyl]amino}carbonyl)ethenyl]benzamide (C24H25ClN4O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C(/C(=O)NCCCN2C=CN=C2)\NC(=O)C3=CC=C(C=C3)Cl)OC

InChI

InChI=1S/C24H25ClN4O4/c1-32-21-9-4-17(15-22(21)33-2)14-20(28-23(30)18-5-7-19(25)8-6-18)24(31)27-10-3-12-29-13-11-26-16-29/h4-9,11,13-16H,3,10,12H2,1-2H3,(H,27,31)(H,28,30)/b20-14-

InChIKey

BDTKISYXVPBIET-ZHZULCJRSA-N

Compound name

4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide

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]+	469.16371	211.7
[M+Na]+	491.14565	215.9
[M-H]-	467.14915	218.6
[M+NH4]+	486.19025	218.4
[M+K]+	507.11959	210.3
[M+H-H2O]+	451.15369	200.7
[M+HCOO]-	513.15463	228.0
[M+CH3COO]-	527.17028	236.4
[M+Na-2H]-	489.13110	210.0
[M]+	468.15588	217.0
[M]-	468.15698	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.16371

211.7

[M+Na]+

491.14565

215.9

[M-H]-

467.14915

218.6

[M+NH4]+

486.19025

218.4

[M+K]+

507.11959

210.3

[M+H-H2O]+

451.15369

200.7

[M+HCOO]-

513.15463

228.0

[M+CH3COO]-

527.17028

236.4

[M+Na-2H]-

489.13110

210.0

[M]+

468.15588

217.0

[M]-

468.15698

217.0

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

4-chloro-n-[(z)-2-(3,4-dimethoxyphenyl)-1-({[3-(1h-imidazol-1-yl)propyl]amino}carbonyl)ethenyl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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