PubChemLite - 765277-18-7 (C27H28N2O6)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=N/NC(=O)COC2=CC(=C(C=C2)C)C)OC(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C27H28N2O6/c1-5-33-25-15-20(7-13-24(25)35-27(31)21-8-11-22(32-4)12-9-21)16-28-29-26(30)17-34-23-10-6-18(2)19(3)14-23/h6-16H,5,17H2,1-4H3,(H,29,30)/b28-16+

InChIKey

WPBHFRQFHDGIQQ-LQKURTRISA-N

Compound name

[4-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate

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]+	477.20201	216.6
[M+Na]+	499.18395	221.0
[M-H]-	475.18745	227.2
[M+NH4]+	494.22855	223.8
[M+K]+	515.15789	218.7
[M+H-H2O]+	459.19199	204.5
[M+HCOO]-	521.19293	240.6
[M+CH3COO]-	535.20858	245.2
[M+Na-2H]-	497.16940	215.9
[M]+	476.19418	224.4
[M]-	476.19528	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.20201

216.6

[M+Na]+

499.18395

221.0

[M-H]-

475.18745

227.2

[M+NH4]+

494.22855

223.8

[M+K]+

515.15789

218.7

[M+H-H2O]+

459.19199

204.5

[M+HCOO]-

521.19293

240.6

[M+CH3COO]-

535.20858

245.2

[M+Na-2H]-

497.16940

215.9

[M]+

476.19418

224.4

[M]-

476.19528

224.4

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

765277-18-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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