PubChemLite - 4-[4-(allyloxy)benzoyl]-5-(4-ethylphenyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2h-pyrrol-2-one (C26H29NO5)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2/C(=C(\C3=CC=C(C=C3)OCC=C)/O)/C(=O)C(=O)N2CCCOC

InChI

InChI=1S/C26H29NO5/c1-4-16-32-21-13-11-20(12-14-21)24(28)22-23(19-9-7-18(5-2)8-10-19)27(15-6-17-31-3)26(30)25(22)29/h4,7-14,23,28H,1,5-6,15-17H2,2-3H3/b24-22-

InChIKey

XARHUSMJNBCSTC-GYHWCHFESA-N

Compound name

(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)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]+	436.21184	206.6
[M+Na]+	458.19378	212.1
[M-H]-	434.19728	213.4
[M+NH4]+	453.23838	215.7
[M+K]+	474.16772	206.1
[M+H-H2O]+	418.20182	197.1
[M+HCOO]-	480.20276	223.9
[M+CH3COO]-	494.21841	229.3
[M+Na-2H]-	456.17923	200.7
[M]+	435.20401	209.7
[M]-	435.20511	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.21184

206.6

[M+Na]+

458.19378

212.1

[M-H]-

434.19728

213.4

[M+NH4]+

453.23838

215.7

[M+K]+

474.16772

206.1

[M+H-H2O]+

418.20182

197.1

[M+HCOO]-

480.20276

223.9

[M+CH3COO]-

494.21841

229.3

[M+Na-2H]-

456.17923

200.7

[M]+

435.20401

209.7

[M]-

435.20511

209.7

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

4-[4-(allyloxy)benzoyl]-5-(4-ethylphenyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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