Beta-alanine, n-(2-((4-(2-methylpropoxy)benzoyl)amino)-1-oxo-3-phenyl-2-propenyl)-, ethyl ester (C25H30N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCNC(=O)/C(=C/C1=CC=CC=C1)/NC(=O)C2=CC=C(C=C2)OCC(C)C

InChI

InChI=1S/C25H30N2O5/c1-4-31-23(28)14-15-26-25(30)22(16-19-8-6-5-7-9-19)27-24(29)20-10-12-21(13-11-20)32-17-18(2)3/h5-13,16,18H,4,14-15,17H2,1-3H3,(H,26,30)(H,27,29)/b22-16-

InChIKey

MXTPNBVONUDCQN-JWGURIENSA-N

Compound name

ethyl 3-[[(Z)-2-[[4-(2-methylpropoxy)benzoyl]amino]-3-phenylprop-2-enoyl]amino]propanoate

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]+	439.222756	209.6
[M+Na]+	461.204698	209.7
[M-H]-	437.208204	214.4
[M+NH4]+	456.249303	217.1
[M+K]+	477.178638	207.3
[M+H-H2O]+	421.212740	199.4
[M+HCOO]-	483.213681	228.9
[M+CH3COO]-	497.229331	235.0
[M+Na-2H]-	459.190146	206.2
[M]+	438.21493142	212.2
[M]-	438.21602858	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.222756

209.6

[M+Na]+

461.204698

209.7

[M-H]-

437.208204

214.4

[M+NH4]+

456.249303

217.1

[M+K]+

477.178638

207.3

[M+H-H2O]+

421.212740

199.4

[M+HCOO]-

483.213681

228.9

[M+CH3COO]-

497.229331

235.0

[M+Na-2H]-

459.190146

206.2

[M]+

438.21493142

212.2

[M]-

438.21602858

212.2

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

Beta-alanine, n-(2-((4-(2-methylpropoxy)benzoyl)amino)-1-oxo-3-phenyl-2-propenyl)-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe