PubChemLite - 4-(4-butoxybenzoyl)-5-(4-ethoxyphenyl)-3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2h-pyrrol-2-one (C26H27N3O5S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC=C(C=C4)OCC)/O

InChI

InChI=1S/C26H27N3O5S/c1-4-6-15-34-20-13-9-18(10-14-20)23(30)21-22(17-7-11-19(12-8-17)33-5-2)29(25(32)24(21)31)26-28-27-16(3)35-26/h7-14,22,30H,4-6,15H2,1-3H3/b23-21-

InChIKey

FWGTXFVOJPLMCU-LNVKXUELSA-N

Compound name

(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)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]+	494.17442	219.1
[M+Na]+	516.15636	226.2
[M-H]-	492.15986	228.0
[M+NH4]+	511.20096	225.7
[M+K]+	532.13030	220.2
[M+H-H2O]+	476.16440	209.9
[M+HCOO]-	538.16534	231.2
[M+CH3COO]-	552.18099	235.8
[M+Na-2H]-	514.14181	210.2
[M]+	493.16659	225.2
[M]-	493.16769	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.17442

219.1

[M+Na]+

516.15636

226.2

[M-H]-

492.15986

228.0

[M+NH4]+

511.20096

225.7

[M+K]+

532.13030

220.2

[M+H-H2O]+

476.16440

209.9

[M+HCOO]-

538.16534

231.2

[M+CH3COO]-

552.18099

235.8

[M+Na-2H]-

514.14181

210.2

[M]+

493.16659

225.2

[M]-

493.16769

225.2

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

4-(4-butoxybenzoyl)-5-(4-ethoxyphenyl)-3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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