PubChemLite - 4-(3,4-dimethoxybenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C28H28N2O6)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C2/C(=C(\C3=CC(=C(C=C3)OC)OC)/O)/C(=O)C(=O)N2CC4=CN=CC=C4

InChI

InChI=1S/C28H28N2O6/c1-4-14-36-21-10-7-19(8-11-21)25-24(26(31)20-9-12-22(34-2)23(15-20)35-3)27(32)28(33)30(25)17-18-6-5-13-29-16-18/h5-13,15-16,25,31H,4,14,17H2,1-3H3/b26-24-

InChIKey

IBEZYZIAJKFMSK-LCUIJRPUSA-N

Compound name

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)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]+	489.20201	218.4
[M+Na]+	511.18395	224.0
[M-H]-	487.18745	227.5
[M+NH4]+	506.22855	223.3
[M+K]+	527.15789	218.8
[M+H-H2O]+	471.19199	206.5
[M+HCOO]-	533.19293	234.5
[M+CH3COO]-	547.20858	238.2
[M+Na-2H]-	509.16940	213.0
[M]+	488.19418	222.2
[M]-	488.19528	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.20201

218.4

[M+Na]+

511.18395

224.0

[M-H]-

487.18745

227.5

[M+NH4]+

506.22855

223.3

[M+K]+

527.15789

218.8

[M+H-H2O]+

471.19199

206.5

[M+HCOO]-

533.19293

234.5

[M+CH3COO]-

547.20858

238.2

[M+Na-2H]-

509.16940

213.0

[M]+

488.19418

222.2

[M]-

488.19528

222.2

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

4-(3,4-dimethoxybenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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