4-(4-ethoxy-3-methylbenzoyl)-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-5-phenyl-2,5-dihydro-1h-pyrrol-2-one (C27H32N2O5)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=CC=C4)O)C

InChI

InChI=1S/C27H32N2O5/c1-3-34-22-11-10-21(18-19(22)2)25(30)23-24(20-8-5-4-6-9-20)29(27(32)26(23)31)13-7-12-28-14-16-33-17-15-28/h4-6,8-11,18,24,30H,3,7,12-17H2,1-2H3

InChIKey

JTAOPEGKOSXTIX-UHFFFAOYSA-N

Compound name

4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-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]+	465.238376	215.4
[M+Na]+	487.220318	218.4
[M-H]-	463.223824	223.7
[M+NH4]+	482.264923	219.8
[M+K]+	503.194258	213.7
[M+H-H2O]+	447.228360	204.1
[M+HCOO]-	509.229301	226.7
[M+CH3COO]-	523.244951	233.4
[M+Na-2H]-	485.205766	208.6
[M]+	464.23055142	213.6
[M]-	464.23164858	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.238376

215.4

[M+Na]+

487.220318

218.4

[M-H]-

463.223824

223.7

[M+NH4]+

482.264923

219.8

[M+K]+

503.194258

213.7

[M+H-H2O]+

447.228360

204.1

[M+HCOO]-

509.229301

226.7

[M+CH3COO]-

523.244951

233.4

[M+Na-2H]-

485.205766

208.6

[M]+

464.23055142

213.6

[M]-

464.23164858

213.6

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

4-(4-ethoxy-3-methylbenzoyl)-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-5-phenyl-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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