PubChemLite - 4-(4-{4-[(3-carboxyacryloyl)amino]benzyl}anilino)-4-oxobut-2-enoic acid (C21H18N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2=CC=C(C=C2)NC(=O)/C=C/C(=O)O)NC(=O)/C=C/C(=O)O

InChI

InChI=1S/C21H18N2O6/c24-18(9-11-20(26)27)22-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-19(25)10-12-21(28)29/h1-12H,13H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/b11-9+,12-10+

InChIKey

UEPLPNFSKRYEKO-WGDLNXRISA-N

Compound name

(E)-4-[4-[[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic 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]+	395.12378	192.2
[M+Na]+	417.10572	199.5
[M+NH4]+	412.15032	194.1
[M+K]+	433.07966	196.2
[M-H]-	393.10922	192.1
[M+Na-2H]-	415.09117	195.0
[M]+	394.11595	192.3
[M]-	394.11705	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.12378

192.2

[M+Na]+

417.10572

199.5

[M+NH4]+

412.15032

194.1

[M+K]+

433.07966

196.2

[M-H]-

393.10922

192.1

[M+Na-2H]-

415.09117

195.0

[M]+

394.11595

192.3

[M]-

394.11705

192.3

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

4-(4-{4-[(3-carboxyacryloyl)amino]benzyl}anilino)-4-oxobut-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe