PubChemLite - 1-[2-(dimethylamino)ethyl]-3-hydroxy-4-[3-methyl-4-(2-methylpropoxy)benzoyl]-5-(4-methylphenyl)-2,5-dihydro-1h-pyrrol-2-one (C27H34N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OCC(C)C)C)O)C(=O)C(=O)N2CCN(C)C

InChI

InChI=1S/C27H34N2O4/c1-17(2)16-33-22-12-11-21(15-19(22)4)25(30)23-24(20-9-7-18(3)8-10-20)29(14-13-28(5)6)27(32)26(23)31/h7-12,15,17,24,30H,13-14,16H2,1-6H3

InChIKey

WTJJCGQODZKVST-UHFFFAOYSA-N

Compound name

1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methylphenyl)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]+	451.25914	211.9
[M+Na]+	473.24108	216.7
[M-H]-	449.24458	220.4
[M+NH4]+	468.28568	221.1
[M+K]+	489.21502	212.6
[M+H-H2O]+	433.24912	202.6
[M+HCOO]-	495.25006	229.0
[M+CH3COO]-	509.26571	241.3
[M+Na-2H]-	471.22653	203.7
[M]+	450.25131	215.1
[M]-	450.25241	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.25914

211.9

[M+Na]+

473.24108

216.7

[M-H]-

449.24458

220.4

[M+NH4]+

468.28568

221.1

[M+K]+

489.21502

212.6

[M+H-H2O]+

433.24912

202.6

[M+HCOO]-

495.25006

229.0

[M+CH3COO]-

509.26571

241.3

[M+Na-2H]-

471.22653

203.7

[M]+

450.25131

215.1

[M]-

450.25241

215.1

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-[3-methyl-4-(2-methylpropoxy)benzoyl]-5-(4-methylphenyl)-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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