PubChemLite - 5-(4-chlorophenyl)-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C27H25ClN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C/2\C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=C(C=C4)Cl)/O)OC(C)C

InChI

InChI=1S/C27H25ClN2O4/c1-16(2)34-22-11-8-20(13-17(22)3)25(31)23-24(19-6-9-21(28)10-7-19)30(27(33)26(23)32)15-18-5-4-12-29-14-18/h4-14,16,24,31H,15H2,1-3H3/b25-23-

InChIKey

OEAGTGVHOVJGFL-BZZOAKBMSA-N

Compound name

(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-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]+	477.15758	215.0
[M+Na]+	499.13952	222.2
[M-H]-	475.14302	224.1
[M+NH4]+	494.18412	221.6
[M+K]+	515.11346	214.7
[M+H-H2O]+	459.14756	204.3
[M+HCOO]-	521.14850	225.7
[M+CH3COO]-	535.16415	235.2
[M+Na-2H]-	497.12497	208.3
[M]+	476.14975	217.7
[M]-	476.15085	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.15758

215.0

[M+Na]+

499.13952

222.2

[M-H]-

475.14302

224.1

[M+NH4]+

494.18412

221.6

[M+K]+

515.11346

214.7

[M+H-H2O]+

459.14756

204.3

[M+HCOO]-

521.14850

225.7

[M+CH3COO]-

535.16415

235.2

[M+Na-2H]-

497.12497

208.3

[M]+

476.14975

217.7

[M]-

476.15085

217.7

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

5-(4-chlorophenyl)-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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