PubChemLite - 4-(4-butoxybenzoyl)-1-(2-furylmethyl)-3-hydroxy-5-[3-methoxy-4-(pentyloxy)phenyl]-1,5-dihydro-2h-pyrrol-2-one (C32H37NO7)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=C(C=C(C=C1)C2/C(=C(\C3=CC=C(C=C3)OCCCC)/O)/C(=O)C(=O)N2CC4=CC=CO4)OC

InChI

InChI=1S/C32H37NO7/c1-4-6-8-18-40-26-16-13-23(20-27(26)37-3)29-28(31(35)32(36)33(29)21-25-10-9-19-39-25)30(34)22-11-14-24(15-12-22)38-17-7-5-2/h9-16,19-20,29,34H,4-8,17-18,21H2,1-3H3/b30-28-

InChIKey

GFKBSELCMYOMRT-HYOGKJQXSA-N

Compound name

(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxy-4-pentoxyphenyl)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]+	548.26428	234.7
[M+Na]+	570.24622	238.3
[M-H]-	546.24972	245.4
[M+NH4]+	565.29082	239.2
[M+K]+	586.22016	234.5
[M+H-H2O]+	530.25426	224.9
[M+HCOO]-	592.25520	251.0
[M+CH3COO]-	606.27085	249.1
[M+Na-2H]-	568.23167	225.8
[M]+	547.25645	242.3
[M]-	547.25755	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.26428

234.7

[M+Na]+

570.24622

238.3

[M-H]-

546.24972

245.4

[M+NH4]+

565.29082

239.2

[M+K]+

586.22016

234.5

[M+H-H2O]+

530.25426

224.9

[M+HCOO]-

592.25520

251.0

[M+CH3COO]-

606.27085

249.1

[M+Na-2H]-

568.23167

225.8

[M]+

547.25645

242.3

[M]-

547.25755

242.3

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

4-(4-butoxybenzoyl)-1-(2-furylmethyl)-3-hydroxy-5-[3-methoxy-4-(pentyloxy)phenyl]-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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