PubChemLite - 5-[4-(benzyloxy)-3-methoxyphenyl]-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C32H27FN2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC(=C(C=C4)OCC5=CC=CC=C5)OC)/O)F

InChI

InChI=1S/C32H27FN2O5/c1-20-10-11-24(15-25(20)33)30(36)28-29(35(32(38)31(28)37)18-22-9-6-14-34-17-22)23-12-13-26(27(16-23)39-2)40-19-21-7-4-3-5-8-21/h3-17,29,36H,18-19H2,1-2H3/b30-28-

InChIKey

HCZUJBPBFPNBOZ-HYOGKJQXSA-N

Compound name

(4Z)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-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]+	539.19768	232.6
[M+Na]+	561.17962	238.5
[M-H]-	537.18312	243.3
[M+NH4]+	556.22422	234.8
[M+K]+	577.15356	231.1
[M+H-H2O]+	521.18766	218.3
[M+HCOO]-	583.18860	246.8
[M+CH3COO]-	597.20425	238.5
[M+Na-2H]-	559.16507	225.5
[M]+	538.18985	232.8
[M]-	538.19095	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.19768

232.6

[M+Na]+

561.17962

238.5

[M-H]-

537.18312

243.3

[M+NH4]+

556.22422

234.8

[M+K]+

577.15356

231.1

[M+H-H2O]+

521.18766

218.3

[M+HCOO]-

583.18860

246.8

[M+CH3COO]-

597.20425

238.5

[M+Na-2H]-

559.16507

225.5

[M]+

538.18985

232.8

[M]-

538.19095

232.8

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

5-[4-(benzyloxy)-3-methoxyphenyl]-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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