PubChemLite - 3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-5-(4-nitrophenyl)-1,5-dihydro-2h-pyrrol-2-one (C28H33N3O7)

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)[N+](=O)[O-])/O)OC(C)C

InChI

InChI=1S/C28H33N3O7/c1-18(2)38-23-10-7-21(17-19(23)3)26(32)24-25(20-5-8-22(9-6-20)31(35)36)30(28(34)27(24)33)12-4-11-29-13-15-37-16-14-29/h5-10,17-18,25,32H,4,11-16H2,1-3H3/b26-24-

InChIKey

NQQNPMZCPQSREE-LCUIJRPUSA-N

Compound name

(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)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]+	524.23918	227.6
[M+Na]+	546.22112	227.7
[M-H]-	522.22462	236.0
[M+NH4]+	541.26572	228.2
[M+K]+	562.19506	220.2
[M+H-H2O]+	506.22916	220.7
[M+HCOO]-	568.23010	238.2
[M+CH3COO]-	582.24575	239.7
[M+Na-2H]-	544.20657	222.2
[M]+	523.23135	224.2
[M]-	523.23245	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.23918

227.6

[M+Na]+

546.22112

227.7

[M-H]-

522.22462

236.0

[M+NH4]+

541.26572

228.2

[M+K]+

562.19506

220.2

[M+H-H2O]+

506.22916

220.7

[M+HCOO]-

568.23010

238.2

[M+CH3COO]-

582.24575

239.7

[M+Na-2H]-

544.20657

222.2

[M]+

523.23135

224.2

[M]-

523.23245

224.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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