PubChemLite - N-(2-((4-butoxybenzoyl)amino)-3-(4-methoxyphenyl)-1-oxo-2-propenyl)beta-alanine (C24H28N2O6)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC)/C(=O)NCCC(=O)O

InChI

InChI=1S/C24H28N2O6/c1-3-4-15-32-20-11-7-18(8-12-20)23(29)26-21(24(30)25-14-13-22(27)28)16-17-5-9-19(31-2)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)/b21-16-

InChIKey

PLQPVHDAKQRIDG-PGMHBOJBSA-N

Compound name

3-[[(Z)-2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid

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]+	441.20201	206.7
[M+Na]+	463.18395	207.7
[M-H]-	439.18745	210.6
[M+NH4]+	458.22855	213.6
[M+K]+	479.15789	205.0
[M+H-H2O]+	423.19199	196.7
[M+HCOO]-	485.19293	226.1
[M+CH3COO]-	499.20858	233.2
[M+Na-2H]-	461.16940	204.2
[M]+	440.19418	209.6
[M]-	440.19528	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.20201

206.7

[M+Na]+

463.18395

207.7

[M-H]-

439.18745

210.6

[M+NH4]+

458.22855

213.6

[M+K]+

479.15789

205.0

[M+H-H2O]+

423.19199

196.7

[M+HCOO]-

485.19293

226.1

[M+CH3COO]-

499.20858

233.2

[M+Na-2H]-

461.16940

204.2

[M]+

440.19418

209.6

[M]-

440.19528

209.6

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

N-(2-((4-butoxybenzoyl)amino)-3-(4-methoxyphenyl)-1-oxo-2-propenyl)beta-alanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe