4-(2-(((4-ethoxybenzoyl)amino)acetyl)carbohydrazonoyl)phenyl 4-ethoxybenzoate (C27H27N3O6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C(=O)NCC(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC

InChI

InChI=1S/C27H27N3O6/c1-3-34-22-13-7-20(8-14-22)26(32)28-18-25(31)30-29-17-19-5-11-24(12-6-19)36-27(33)21-9-15-23(16-10-21)35-4-2/h5-17H,3-4,18H2,1-2H3,(H,28,32)(H,30,31)/b29-17+

InChIKey

PTFFDUPDNSXAAM-STBIYBPSSA-N

Compound name

[4-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

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]+	490.197246	217.8
[M+Na]+	512.179188	219.5
[M-H]-	488.182694	227.7
[M+NH4]+	507.223793	223.3
[M+K]+	528.153128	217.3
[M+H-H2O]+	472.187230	205.4
[M+HCOO]-	534.188171	242.1
[M+CH3COO]-	548.203821	247.5
[M+Na-2H]-	510.164636	218.3
[M]+	489.18942142	222.7
[M]-	489.19051858	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.197246

217.8

[M+Na]+

512.179188

219.5

[M-H]-

488.182694

227.7

[M+NH4]+

507.223793

223.3

[M+K]+

528.153128

217.3

[M+H-H2O]+

472.187230

205.4

[M+HCOO]-

534.188171

242.1

[M+CH3COO]-

548.203821

247.5

[M+Na-2H]-

510.164636

218.3

[M]+

489.18942142

222.7

[M]-

489.19051858

222.7

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

4-(2-(((4-ethoxybenzoyl)amino)acetyl)carbohydrazonoyl)phenyl 4-ethoxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe