1-[2-(diethylamino)ethyl]-4-(3,4-dimethoxybenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-1,5-dihydro-2h-pyrrol-2-one (C25H30N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30N2O6/c1-5-26(6-2)13-14-27-22(16-7-10-18(28)11-8-16)21(24(30)25(27)31)23(29)17-9-12-19(32-3)20(15-17)33-4/h7-12,15,22,28-29H,5-6,13-14H2,1-4H3/b23-21-

InChIKey

WEVOBQQNZRGPKO-LNVKXUELSA-N

Compound name

(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)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]+	455.217676	208.9
[M+Na]+	477.199618	213.8
[M-H]-	453.203124	216.3
[M+NH4]+	472.244223	217.0
[M+K]+	493.173558	210.3
[M+H-H2O]+	437.207660	199.5
[M+HCOO]-	499.208601	226.4
[M+CH3COO]-	513.224251	236.9
[M+Na-2H]-	475.185066	202.8
[M]+	454.20985142	213.0
[M]-	454.21094858	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.217676

208.9

[M+Na]+

477.199618

213.8

[M-H]-

453.203124

216.3

[M+NH4]+

472.244223

217.0

[M+K]+

493.173558

210.3

[M+H-H2O]+

437.207660

199.5

[M+HCOO]-

499.208601

226.4

[M+CH3COO]-

513.224251

236.9

[M+Na-2H]-

475.185066

202.8

[M]+

454.20985142

213.0

[M]-

454.21094858

213.0

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

1-[2-(diethylamino)ethyl]-4-(3,4-dimethoxybenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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