PubChemLite - 2-(4-chlorophenyl)-4-hydroxy-1-[3-(1h-imidazol-5-yl)propyl]-3-(4-methylbenzoyl)-2h-pyrrol-5-one (C24H22ClN3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CCCC3=CN=CN3)C4=CC=C(C=C4)Cl)/O

InChI

InChI=1S/C24H22ClN3O3/c1-15-4-6-17(7-5-15)22(29)20-21(16-8-10-18(25)11-9-16)28(24(31)23(20)30)12-2-3-19-13-26-14-27-19/h4-11,13-14,21,29H,2-3,12H2,1H3,(H,26,27)/b22-20-

InChIKey

SBJBWASHXJVZAN-XDOYNYLZSA-N

Compound name

(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-5-yl)propyl]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]+	436.14226	205.7
[M+Na]+	458.12420	213.3
[M-H]-	434.12770	212.7
[M+NH4]+	453.16880	213.9
[M+K]+	474.09814	204.3
[M+H-H2O]+	418.13224	195.6
[M+HCOO]-	480.13318	216.3
[M+CH3COO]-	494.14883	213.4
[M+Na-2H]-	456.10965	198.7
[M]+	435.13443	205.7
[M]-	435.13553	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.14226

205.7

[M+Na]+

458.12420

213.3

[M-H]-

434.12770

212.7

[M+NH4]+

453.16880

213.9

[M+K]+

474.09814

204.3

[M+H-H2O]+

418.13224

195.6

[M+HCOO]-

480.13318

216.3

[M+CH3COO]-

494.14883

213.4

[M+Na-2H]-

456.10965

198.7

[M]+

435.13443

205.7

[M]-

435.13553

205.7

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

2-(4-chlorophenyl)-4-hydroxy-1-[3-(1h-imidazol-5-yl)propyl]-3-(4-methylbenzoyl)-2h-pyrrol-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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