PubChemLite - 5-(3,4-dichlorophenyl)-4-{4-[(4-fluorobenzyl)oxy]benzoyl}-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2h-pyrrol-2-one (C31H29Cl2FN2O5)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCCN2C(/C(=C(\C3=CC=C(C=C3)OCC4=CC=C(C=C4)F)/O)/C(=O)C2=O)C5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C31H29Cl2FN2O5/c32-25-11-6-22(18-26(25)33)28-27(30(38)31(39)36(28)13-1-12-35-14-16-40-17-15-35)29(37)21-4-9-24(10-5-21)41-19-20-2-7-23(34)8-3-20/h2-11,18,28,37H,1,12-17,19H2/b29-27-

InChIKey

IIEQRDKTEIWEGL-OHYPFYFLSA-N

Compound name

(4Z)-5-(3,4-dichlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]-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]+	599.15102	243.2
[M+Na]+	621.13296	248.3
[M-H]-	597.13646	252.5
[M+NH4]+	616.17756	243.4
[M+K]+	637.10690	240.7
[M+H-H2O]+	581.14100	229.9
[M+HCOO]-	643.14194	243.5
[M+CH3COO]-	657.15759	247.1
[M+Na-2H]-	619.11841	233.2
[M]+	598.14319	244.1
[M]-	598.14429	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.15102

243.2

[M+Na]+

621.13296

248.3

[M-H]-

597.13646

252.5

[M+NH4]+

616.17756

243.4

[M+K]+

637.10690

240.7

[M+H-H2O]+

581.14100

229.9

[M+HCOO]-

643.14194

243.5

[M+CH3COO]-

657.15759

247.1

[M+Na-2H]-

619.11841

233.2

[M]+

598.14319

244.1

[M]-

598.14429

244.1

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

5-(3,4-dichlorophenyl)-4-{4-[(4-fluorobenzyl)oxy]benzoyl}-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

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