PubChemLite - 5-[4-(benzyloxy)phenyl]-4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-1-[3-(1h-imidazol-1-yl)propyl]-1,5-dihydro-2h-pyrrol-2-one (C31H28FN3O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CCCN3C=CN=C3)C4=CC=C(C=C4)OCC5=CC=CC=C5)/O)F

InChI

InChI=1S/C31H28FN3O5/c1-39-26-13-10-23(18-25(26)32)29(36)27-28(35(31(38)30(27)37)16-5-15-34-17-14-33-20-34)22-8-11-24(12-9-22)40-19-21-6-3-2-4-7-21/h2-4,6-14,17-18,20,28,36H,5,15-16,19H2,1H3/b29-27-

InChIKey

BUQDGONAZDTDIT-OHYPFYFLSA-N

Compound name

(4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-phenylmethoxyphenyl)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]+	542.20858	229.5
[M+Na]+	564.19052	234.7
[M-H]-	540.19402	239.5
[M+NH4]+	559.23512	232.1
[M+K]+	580.16446	227.5
[M+H-H2O]+	524.19856	216.1
[M+HCOO]-	586.19950	244.0
[M+CH3COO]-	600.21515	235.3
[M+Na-2H]-	562.17597	221.1
[M]+	541.20075	230.6
[M]-	541.20185	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.20858

229.5

[M+Na]+

564.19052

234.7

[M-H]-

540.19402

239.5

[M+NH4]+

559.23512

232.1

[M+K]+

580.16446

227.5

[M+H-H2O]+

524.19856

216.1

[M+HCOO]-

586.19950

244.0

[M+CH3COO]-

600.21515

235.3

[M+Na-2H]-

562.17597

221.1

[M]+

541.20075

230.6

[M]-

541.20185

230.6

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

5-[4-(benzyloxy)phenyl]-4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-1-[3-(1h-imidazol-1-yl)propyl]-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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