1-[2-(dimethylamino)ethyl]-3-hydroxy-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-5-(pyridin-4-yl)-2,5-dihydro-1h-pyrrol-2-one (C25H31N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCC(C)C)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CC=NC=C3)O

InChI

InChI=1S/C25H31N3O4/c1-16(2)15-32-19-6-7-20(17(3)14-19)23(29)21-22(18-8-10-26-11-9-18)28(13-12-27(4)5)25(31)24(21)30/h6-11,14,16,22,29H,12-13,15H2,1-5H3

InChIKey

GEUHYAMTUJHIOC-UHFFFAOYSA-N

Compound name

1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-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]+	438.238726	207.7
[M+Na]+	460.220668	212.4
[M-H]-	436.224174	214.8
[M+NH4]+	455.265273	215.7
[M+K]+	476.194608	208.3
[M+H-H2O]+	420.228710	197.5
[M+HCOO]-	482.229651	224.2
[M+CH3COO]-	496.245301	236.8
[M+Na-2H]-	458.206116	201.2
[M]+	437.23090142	210.3
[M]-	437.23199858	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.238726

207.7

[M+Na]+

460.220668

212.4

[M-H]-

436.224174

214.8

[M+NH4]+

455.265273

215.7

[M+K]+

476.194608

208.3

[M+H-H2O]+

420.228710

197.5

[M+HCOO]-

482.229651

224.2

[M+CH3COO]-

496.245301

236.8

[M+Na-2H]-

458.206116

201.2

[M]+

437.23090142

210.3

[M]-

437.23199858

210.3

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

1-[2-(dimethylamino)ethyl]-3-hydroxy-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-5-(pyridin-4-yl)-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe