PubChemLite - 5-(4-ethoxy-3-methoxyphenyl)-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2h-pyrrol-2-one (C31H40N2O7)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C2/C(=C(\C3=CC(=C(C=C3)OC(C)C)C)/O)/C(=O)C(=O)N2CCCN4CCOCC4)OC

InChI

InChI=1S/C31H40N2O7/c1-6-39-25-11-8-22(19-26(25)37-5)28-27(29(34)23-9-10-24(21(4)18-23)40-20(2)3)30(35)31(36)33(28)13-7-12-32-14-16-38-17-15-32/h8-11,18-20,28,34H,6-7,12-17H2,1-5H3/b29-27-

InChIKey

ZSLZIGNHUXZOOB-OHYPFYFLSA-N

Compound name

(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-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]+	553.29085	236.2
[M+Na]+	575.27279	238.1
[M-H]-	551.27629	244.6
[M+NH4]+	570.31739	237.1
[M+K]+	591.24673	235.3
[M+H-H2O]+	535.28083	224.8
[M+HCOO]-	597.28177	245.3
[M+CH3COO]-	611.29742	253.1
[M+Na-2H]-	573.25824	225.9
[M]+	552.28302	238.9
[M]-	552.28412	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.29085

236.2

[M+Na]+

575.27279

238.1

[M-H]-

551.27629

244.6

[M+NH4]+

570.31739

237.1

[M+K]+

591.24673

235.3

[M+H-H2O]+

535.28083

224.8

[M+HCOO]-

597.28177

245.3

[M+CH3COO]-

611.29742

253.1

[M+Na-2H]-

573.25824

225.9

[M]+

552.28302

238.9

[M]-

552.28412

238.9

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

5-(4-ethoxy-3-methoxyphenyl)-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-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