PubChemLite - 5-(3-ethoxy-4-hydroxyphenyl)-4-(3-fluoro-4-methylbenzoyl)-1-(2-furylmethyl)-3-hydroxy-1,5-dihydro-2h-pyrrol-2-one (C25H22FNO6)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)C2/C(=C(\C3=CC(=C(C=C3)C)F)/O)/C(=O)C(=O)N2CC4=CC=CO4)O

InChI

InChI=1S/C25H22FNO6/c1-3-32-20-12-15(8-9-19(20)28)22-21(23(29)16-7-6-14(2)18(26)11-16)24(30)25(31)27(22)13-17-5-4-10-33-17/h4-12,22,28-29H,3,13H2,1-2H3/b23-21-

InChIKey

VJQBEIAMLZHAAT-LNVKXUELSA-N

Compound name

(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-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]+	452.15041	205.3
[M+Na]+	474.13235	213.1
[M-H]-	450.13585	215.3
[M+NH4]+	469.17695	213.7
[M+K]+	490.10629	208.6
[M+H-H2O]+	434.14039	196.7
[M+HCOO]-	496.14133	221.5
[M+CH3COO]-	510.15698	228.9
[M+Na-2H]-	472.11780	198.1
[M]+	451.14258	207.4
[M]-	451.14368	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.15041

205.3

[M+Na]+

474.13235

213.1

[M-H]-

450.13585

215.3

[M+NH4]+

469.17695

213.7

[M+K]+

490.10629

208.6

[M+H-H2O]+

434.14039

196.7

[M+HCOO]-

496.14133

221.5

[M+CH3COO]-

510.15698

228.9

[M+Na-2H]-

472.11780

198.1

[M]+

451.14258

207.4

[M]-

451.14368

207.4

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

5-(3-ethoxy-4-hydroxyphenyl)-4-(3-fluoro-4-methylbenzoyl)-1-(2-furylmethyl)-3-hydroxy-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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