PubChemLite - 4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-1-[3-(1h-imidazol-1-yl)propyl]-5-(4-pyridinyl)-1,5-dihydro-2h-pyrrol-2-one (C23H21FN4O4)

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=NC=C4)/O)F

InChI

InChI=1S/C23H21FN4O4/c1-32-18-4-3-16(13-17(18)24)21(29)19-20(15-5-7-25-8-6-15)28(23(31)22(19)30)11-2-10-27-12-9-26-14-27/h3-9,12-14,20,29H,2,10-11H2,1H3/b21-19-

InChIKey

ZODLQBPRYHSYSJ-VZCXRCSSSA-N

Compound name

(4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-4-ylpyrrolidine-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]+	437.16198	202.4
[M+Na]+	459.14392	209.8
[M-H]-	435.14742	208.6
[M+NH4]+	454.18852	208.7
[M+K]+	475.11786	203.1
[M+H-H2O]+	419.15196	190.3
[M+HCOO]-	481.15290	217.2
[M+CH3COO]-	495.16855	225.8
[M+Na-2H]-	457.12937	196.4
[M]+	436.15415	202.5
[M]-	436.15525	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.16198

202.4

[M+Na]+

459.14392

209.8

[M-H]-

435.14742

208.6

[M+NH4]+

454.18852

208.7

[M+K]+

475.11786

203.1

[M+H-H2O]+

419.15196

190.3

[M+HCOO]-

481.15290

217.2

[M+CH3COO]-

495.16855

225.8

[M+Na-2H]-

457.12937

196.4

[M]+

436.15415

202.5

[M]-

436.15525

202.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe