PubChemLite - 4-(4-butoxybenzoyl)-5-(4-ethylphenyl)-3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2h-pyrrol-2-one (C26H27N3O4S)

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)CC)/O

InChI

InChI=1S/C26H27N3O4S/c1-4-6-15-33-20-13-11-19(12-14-20)23(30)21-22(18-9-7-17(5-2)8-10-18)29(25(32)24(21)31)26-28-27-16(3)34-26/h7-14,22,30H,4-6,15H2,1-3H3/b23-21-

InChIKey

PKWBONCAEBKGRN-LNVKXUELSA-N

Compound name

(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-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]+	478.17952	216.7
[M+Na]+	500.16146	224.3
[M-H]-	476.16496	225.7
[M+NH4]+	495.20606	224.2
[M+K]+	516.13540	217.4
[M+H-H2O]+	460.16950	207.6
[M+HCOO]-	522.17044	228.7
[M+CH3COO]-	536.18609	233.7
[M+Na-2H]-	498.14691	207.5
[M]+	477.17169	221.5
[M]-	477.17279	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.17952

216.7

[M+Na]+

500.16146

224.3

[M-H]-

476.16496

225.7

[M+NH4]+

495.20606

224.2

[M+K]+

516.13540

217.4

[M+H-H2O]+

460.16950

207.6

[M+HCOO]-

522.17044

228.7

[M+CH3COO]-

536.18609

233.7

[M+Na-2H]-

498.14691

207.5

[M]+

477.17169

221.5

[M]-

477.17279

221.5

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-ethylphenyl)-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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