PubChemLite - 769148-60-9 (C28H29N3O6)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)NC(=O)C(=O)N/N=C/C2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC

InChI

InChI=1S/C28H29N3O6/c1-4-19-7-12-22(13-8-19)30-26(32)27(33)31-29-18-20-9-16-24(25(17-20)36-6-3)37-28(34)21-10-14-23(15-11-21)35-5-2/h7-18H,4-6H2,1-3H3,(H,30,32)(H,31,33)/b29-18+

InChIKey

VULYGPITNWIFBN-RDRPBHBLSA-N

Compound name

[2-ethoxy-4-[(E)-[[2-(4-ethylanilino)-2-oxoacetyl]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]+	504.21291	223.2
[M+Na]+	526.19485	225.4
[M-H]-	502.19835	233.2
[M+NH4]+	521.23945	228.5
[M+K]+	542.16879	223.1
[M+H-H2O]+	486.20289	210.7
[M+HCOO]-	548.20383	247.1
[M+CH3COO]-	562.21948	251.1
[M+Na-2H]-	524.18030	222.3
[M]+	503.20508	228.7
[M]-	503.20618	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.21291

223.2

[M+Na]+

526.19485

225.4

[M-H]-

502.19835

233.2

[M+NH4]+

521.23945

228.5

[M+K]+

542.16879

223.1

[M+H-H2O]+

486.20289

210.7

[M+HCOO]-

548.20383

247.1

[M+CH3COO]-

562.21948

251.1

[M+Na-2H]-

524.18030

222.3

[M]+

503.20508

228.7

[M]-

503.20618

228.7

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

769148-60-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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