PubChemLite - 5-[4-(allyloxy)-3-methoxyphenyl]-4-benzoyl-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2h-pyrrol-2-one (C28H32N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2/C(=C(\C3=CC=CC=C3)/O)/C(=O)C(=O)N2CCCN4CCOCC4)OCC=C

InChI

InChI=1S/C28H32N2O6/c1-3-16-36-22-11-10-21(19-23(22)34-2)25-24(26(31)20-8-5-4-6-9-20)27(32)28(33)30(25)13-7-12-29-14-17-35-18-15-29/h3-6,8-11,19,25,31H,1,7,12-18H2,2H3/b26-24-

InChIKey

OKYNCFWMTIGEOP-LCUIJRPUSA-N

Compound name

(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)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]+	493.23332	220.7
[M+Na]+	515.21526	223.2
[M-H]-	491.21876	228.8
[M+NH4]+	510.25986	223.6
[M+K]+	531.18920	218.5
[M+H-H2O]+	475.22330	209.1
[M+HCOO]-	537.22424	231.9
[M+CH3COO]-	551.23989	238.0
[M+Na-2H]-	513.20071	213.7
[M]+	492.22549	219.9
[M]-	492.22659	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.23332

220.7

[M+Na]+

515.21526

223.2

[M-H]-

491.21876

228.8

[M+NH4]+

510.25986

223.6

[M+K]+

531.18920

218.5

[M+H-H2O]+

475.22330

209.1

[M+HCOO]-

537.22424

231.9

[M+CH3COO]-

551.23989

238.0

[M+Na-2H]-

513.20071

213.7

[M]+

492.22549

219.9

[M]-

492.22659

219.9

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

5-[4-(allyloxy)-3-methoxyphenyl]-4-benzoyl-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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