PubChemLite - 769153-03-9 (C29H31N3O6)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)CC)OCC

InChI

InChI=1S/C29H31N3O6/c1-4-17-37-24-14-10-22(11-15-24)29(35)38-25-16-9-21(18-26(25)36-6-3)19-30-32-28(34)27(33)31-23-12-7-20(5-2)8-13-23/h7-16,18-19H,4-6,17H2,1-3H3,(H,31,33)(H,32,34)/b30-19+

InChIKey

SJDOPNKUVCBXJL-NDZAJKAJSA-N

Compound name

[2-ethoxy-4-[(E)-[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

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]+	518.22858	227.5
[M+Na]+	540.21052	229.2
[M-H]-	516.21402	237.3
[M+NH4]+	535.25512	232.2
[M+K]+	556.18446	226.8
[M+H-H2O]+	500.21856	214.8
[M+HCOO]-	562.21950	251.0
[M+CH3COO]-	576.23515	254.0
[M+Na-2H]-	538.19597	226.1
[M]+	517.22075	233.4
[M]-	517.22185	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.22858

227.5

[M+Na]+

540.21052

229.2

[M-H]-

516.21402

237.3

[M+NH4]+

535.25512

232.2

[M+K]+

556.18446

226.8

[M+H-H2O]+

500.21856

214.8

[M+HCOO]-

562.21950

251.0

[M+CH3COO]-

576.23515

254.0

[M+Na-2H]-

538.19597

226.1

[M]+

517.22075

233.4

[M]-

517.22185

233.4

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

769153-03-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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