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]+	477.157576	215.0
[M+Na]+	499.139518	222.2
[M-H]-	475.143024	224.1
[M+NH4]+	494.184123	221.6
[M+K]+	515.113458	214.7
[M+H-H2O]+	459.147560	204.3
[M+HCOO]-	521.148501	225.7
[M+CH3COO]-	535.164151	235.2
[M+Na-2H]-	497.124966	208.3
[M]+	476.14975142	217.7
[M]-	476.15084858	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.157576

215.0

[M+Na]+

499.139518

222.2

[M-H]-

475.143024

224.1

[M+NH4]+

494.184123

221.6

[M+K]+

515.113458

214.7

[M+H-H2O]+

459.147560

204.3

[M+HCOO]-

521.148501

225.7

[M+CH3COO]-

535.164151

235.2

[M+Na-2H]-

497.124966

208.3

[M]+

476.14975142

217.7

[M]-

476.15084858

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

Literature stripe

Patent stripe