4-(4-butoxy-3-methylbenzoyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-hydroxyphenyl)-2,5-dihydro-1h-pyrrol-2-one (C26H32N2O5)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CC=C(C=C3)O)O)C

InChI

InChI=1S/C26H32N2O5/c1-5-6-15-33-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(29)11-8-18)28(14-13-27(3)4)26(32)25(22)31/h7-12,16,23,29-30H,5-6,13-15H2,1-4H3

InChIKey

OBMZGXRCIQAZBE-UHFFFAOYSA-N

Compound name

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxyphenyl)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]+	453.238376	211.1
[M+Na]+	475.220318	215.8
[M-H]-	451.223824	218.2
[M+NH4]+	470.264923	219.4
[M+K]+	491.194258	211.3
[M+H-H2O]+	435.228360	201.7
[M+HCOO]-	497.229301	228.1
[M+CH3COO]-	511.244951	237.6
[M+Na-2H]-	473.205766	204.2
[M]+	452.23055142	214.1
[M]-	452.23164858	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.238376

211.1

[M+Na]+

475.220318

215.8

[M-H]-

451.223824

218.2

[M+NH4]+

470.264923

219.4

[M+K]+

491.194258

211.3

[M+H-H2O]+

435.228360

201.7

[M+HCOO]-

497.229301

228.1

[M+CH3COO]-

511.244951

237.6

[M+Na-2H]-

473.205766

204.2

[M]+

452.23055142

214.1

[M]-

452.23164858

214.1

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

4-(4-butoxy-3-methylbenzoyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-hydroxyphenyl)-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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