PubChemLite - 4-(4-butoxy-3-methylbenzoyl)-3-hydroxy-1-[(pyridin-3-yl)methyl]-5-(thiophen-2-yl)-2,5-dihydro-1h-pyrrol-2-one (C26H26N2O4S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=CS4)O)C

InChI

InChI=1S/C26H26N2O4S/c1-3-4-12-32-20-10-9-19(14-17(20)2)24(29)22-23(21-8-6-13-33-21)28(26(31)25(22)30)16-18-7-5-11-27-15-18/h5-11,13-15,23,29H,3-4,12,16H2,1-2H3

InChIKey

XCYCFFFOKUXLMK-UHFFFAOYSA-N

Compound name

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-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]+	463.16860	213.3
[M+Na]+	485.15054	220.2
[M-H]-	461.15404	223.1
[M+NH4]+	480.19514	222.5
[M+K]+	501.12448	213.5
[M+H-H2O]+	445.15858	204.6
[M+HCOO]-	507.15952	226.6
[M+CH3COO]-	521.17517	229.7
[M+Na-2H]-	483.13599	204.8
[M]+	462.16077	217.2
[M]-	462.16187	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.16860

213.3

[M+Na]+

485.15054

220.2

[M-H]-

461.15404

223.1

[M+NH4]+

480.19514

222.5

[M+K]+

501.12448

213.5

[M+H-H2O]+

445.15858

204.6

[M+HCOO]-

507.15952

226.6

[M+CH3COO]-

521.17517

229.7

[M+Na-2H]-

483.13599

204.8

[M]+

462.16077

217.2

[M]-

462.16187

217.2

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)-3-hydroxy-1-[(pyridin-3-yl)methyl]-5-(thiophen-2-yl)-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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