3-hydroxy-5-(4-hydroxyphenyl)-4-(4-isopropoxy-3-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2h-pyrrol-2-one (C28H34N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C/2\C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=C(C=C4)O)/O)OC(C)C

InChI

InChI=1S/C28H34N2O6/c1-18(2)36-23-10-7-21(17-19(23)3)26(32)24-25(20-5-8-22(31)9-6-20)30(28(34)27(24)33)12-4-11-29-13-15-35-16-14-29/h5-10,17-18,25,31-32H,4,11-16H2,1-3H3/b26-24-

InChIKey

ZBGPAEXSUIRZBX-LCUIJRPUSA-N

Compound name

(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)-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]+	495.248976	221.6
[M+Na]+	517.230918	223.9
[M-H]-	493.234424	228.9
[M+NH4]+	512.275523	224.1
[M+K]+	533.204858	219.9
[M+H-H2O]+	477.238960	210.9
[M+HCOO]-	539.239901	230.2
[M+CH3COO]-	553.255551	238.9
[M+Na-2H]-	515.216366	212.6
[M]+	494.24115142	219.8
[M]-	494.24224858	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.248976

221.6

[M+Na]+

517.230918

223.9

[M-H]-

493.234424

228.9

[M+NH4]+

512.275523

224.1

[M+K]+

533.204858

219.9

[M+H-H2O]+

477.238960

210.9

[M+HCOO]-

539.239901

230.2

[M+CH3COO]-

553.255551

238.9

[M+Na-2H]-

515.216366

212.6

[M]+

494.24115142

219.8

[M]-

494.24224858

219.8

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

3-hydroxy-5-(4-hydroxyphenyl)-4-(4-isopropoxy-3-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe