PubChemLite - 4-(4-butoxybenzoyl)-1-(2-furylmethyl)-3-hydroxy-5-[4-(pentyloxy)phenyl]-1,5-dihydro-2h-pyrrol-2-one (C31H35NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H35NO6/c1-3-5-7-19-37-24-14-10-22(11-15-24)28-27(30(34)31(35)32(28)21-26-9-8-20-38-26)29(33)23-12-16-25(17-13-23)36-18-6-4-2/h8-17,20,28,33H,3-7,18-19,21H2,1-2H3/b29-27-

InChIKey

IRWIPHITMWYDNA-OHYPFYFLSA-N

Compound name

(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(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]+	518.25374	228.3
[M+Na]+	540.23568	231.9
[M-H]-	516.23918	238.9
[M+NH4]+	535.28028	234.0
[M+K]+	556.20962	227.4
[M+H-H2O]+	500.24372	218.6
[M+HCOO]-	562.24466	244.9
[M+CH3COO]-	576.26031	242.7
[M+Na-2H]-	538.22113	220.2
[M]+	517.24591	233.9
[M]-	517.24701	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.25374

228.3

[M+Na]+

540.23568

231.9

[M-H]-

516.23918

238.9

[M+NH4]+

535.28028

234.0

[M+K]+

556.20962

227.4

[M+H-H2O]+

500.24372

218.6

[M+HCOO]-

562.24466

244.9

[M+CH3COO]-

576.26031

242.7

[M+Na-2H]-

538.22113

220.2

[M]+

517.24591

233.9

[M]-

517.24701

233.9

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-[4-(pentyloxy)phenyl]-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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