PubChemLite - 1-[2-(dimethylamino)ethyl]-3-hydroxy-4-[3-methyl-4-(2-methylpropoxy)benzoyl]-5-(thiophen-2-yl)-2,5-dihydro-1h-pyrrol-2-one (C24H30N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CC=CS3)O)OCC(C)C

InChI

InChI=1S/C24H30N2O4S/c1-15(2)14-30-18-9-8-17(13-16(18)3)22(27)20-21(19-7-6-12-31-19)26(11-10-25(4)5)24(29)23(20)28/h6-9,12-13,15,21,27H,10-11,14H2,1-5H3

InChIKey

COPGVQXULAJAAS-UHFFFAOYSA-N

Compound name

1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-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]+	443.19991	209.2
[M+Na]+	465.18185	214.4
[M-H]-	441.18535	218.3
[M+NH4]+	460.22645	221.2
[M+K]+	481.15579	210.4
[M+H-H2O]+	425.18989	202.0
[M+HCOO]-	487.19083	223.3
[M+CH3COO]-	501.20648	234.3
[M+Na-2H]-	463.16730	199.3
[M]+	442.19208	214.6
[M]-	442.19318	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.19991

209.2

[M+Na]+

465.18185

214.4

[M-H]-

441.18535

218.3

[M+NH4]+

460.22645

221.2

[M+K]+

481.15579

210.4

[M+H-H2O]+

425.18989

202.0

[M+HCOO]-

487.19083

223.3

[M+CH3COO]-

501.20648

234.3

[M+Na-2H]-

463.16730

199.3

[M]+

442.19208

214.6

[M]-

442.19318

214.6

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-(thiophen-2-yl)-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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