PubChemLite - (e)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate (C28H36N2O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(/C(=C(/C2=CC(=C(C=C2)OC)C)\O)/C(=O)C1=O)C3=CC(=C(C=C3)OCC)OC

InChI

InChI=1S/C28H36N2O6/c1-7-29(8-2)14-15-30-25(19-10-13-22(36-9-3)23(17-19)35-6)24(27(32)28(30)33)26(31)20-11-12-21(34-5)18(4)16-20/h10-13,16-17,25,31H,7-9,14-15H2,1-6H3/b26-24+

InChIKey

YWKYWJZKKABBGG-SHHOIMCASA-N

Compound name

(4E)-1-[2-(diethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione

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]+	497.26460	221.6
[M+Na]+	519.24654	226.4
[M-H]-	495.25004	230.0
[M+NH4]+	514.29114	228.9
[M+K]+	535.22048	223.2
[M+H-H2O]+	479.25458	211.7
[M+HCOO]-	541.25552	239.5
[M+CH3COO]-	555.27117	249.0
[M+Na-2H]-	517.23199	213.8
[M]+	496.25677	228.9
[M]-	496.25787	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.26460

221.6

[M+Na]+

519.24654

226.4

[M-H]-

495.25004

230.0

[M+NH4]+

514.29114

228.9

[M+K]+

535.22048

223.2

[M+H-H2O]+

479.25458

211.7

[M+HCOO]-

541.25552

239.5

[M+CH3COO]-

555.27117

249.0

[M+Na-2H]-

517.23199

213.8

[M]+

496.25677

228.9

[M]-

496.25787

228.9

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

(e)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe