PubChemLite - 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-(3,4-dimethoxybenzoyl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2h-pyrrol-2-one (C27H31BrN2O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC(=C(C(=C4)Br)O)OC)/O)OC

InChI

InChI=1S/C27H31BrN2O8/c1-35-19-6-5-16(14-20(19)36-2)24(31)22-23(17-13-18(28)25(32)21(15-17)37-3)30(27(34)26(22)33)8-4-7-29-9-11-38-12-10-29/h5-6,13-15,23,31-32H,4,7-12H2,1-3H3/b24-22-

InChIKey

CLXZYPVNFXPZDW-GYHWCHFESA-N

Compound name

(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)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]+	591.13368	230.9
[M+Na]+	613.11562	236.6
[M-H]-	589.11912	240.7
[M+NH4]+	608.16022	234.2
[M+K]+	629.08956	227.2
[M+H-H2O]+	573.12366	226.8
[M+HCOO]-	635.12460	238.9
[M+CH3COO]-	649.14025	248.1
[M+Na-2H]-	611.10107	223.9
[M]+	590.12585	251.0
[M]-	590.12695	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.13368

230.9

[M+Na]+

613.11562

236.6

[M-H]-

589.11912

240.7

[M+NH4]+

608.16022

234.2

[M+K]+

629.08956

227.2

[M+H-H2O]+

573.12366

226.8

[M+HCOO]-

635.12460

238.9

[M+CH3COO]-

649.14025

248.1

[M+Na-2H]-

611.10107

223.9

[M]+

590.12585

251.0

[M]-

590.12695

251.0

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-(3,4-dimethoxybenzoyl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe