5-(4-ethylphenyl)-4-(3-fluoro-4-methylbenzoyl)-1-[(furan-2-yl)methyl]-3-hydroxy-2,5-dihydro-1h-pyrrol-2-one (C25H22FNO4)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)C)F)O)C(=O)C(=O)N2CC4=CC=CO4

InChI

InChI=1S/C25H22FNO4/c1-3-16-7-10-17(11-8-16)22-21(23(28)18-9-6-15(2)20(26)13-18)24(29)25(30)27(22)14-19-5-4-12-31-19/h4-13,22,28H,3,14H2,1-2H3

InChIKey

LLCFPSZTMYBBIE-UHFFFAOYSA-N

Compound name

5-(4-ethylphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-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]+	420.160576	200.3
[M+Na]+	442.142518	208.4
[M-H]-	418.146024	211.1
[M+NH4]+	437.187123	210.7
[M+K]+	458.116458	202.9
[M+H-H2O]+	402.150560	191.4
[M+HCOO]-	464.151501	217.8
[M+CH3COO]-	478.167151	225.1
[M+Na-2H]-	440.127966	193.5
[M]+	419.15275142	200.9
[M]-	419.15384858	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.160576

200.3

[M+Na]+

442.142518

208.4

[M-H]-

418.146024

211.1

[M+NH4]+

437.187123

210.7

[M+K]+

458.116458

202.9

[M+H-H2O]+

402.150560

191.4

[M+HCOO]-

464.151501

217.8

[M+CH3COO]-

478.167151

225.1

[M+Na-2H]-

440.127966

193.5

[M]+

419.15275142

200.9

[M]-

419.15384858

200.9

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

5-(4-ethylphenyl)-4-(3-fluoro-4-methylbenzoyl)-1-[(furan-2-yl)methyl]-3-hydroxy-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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