PubChemLite - 5-(3,4-dichlorophenyl)-3-hydroxy-4-(4-isopropoxy-3-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2h-pyrrol-2-one (C28H32Cl2N2O5)

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)Cl)Cl)/O)OC(C)C

InChI

InChI=1S/C28H32Cl2N2O5/c1-17(2)37-23-8-6-20(15-18(23)3)26(33)24-25(19-5-7-21(29)22(30)16-19)32(28(35)27(24)34)10-4-9-31-11-13-36-14-12-31/h5-8,15-17,25,33H,4,9-14H2,1-3H3/b26-24-

InChIKey

BGKXHIJNDOOSLW-LCUIJRPUSA-N

Compound name

(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-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]+	547.17608	231.3
[M+Na]+	569.15802	236.3
[M-H]-	545.16152	239.4
[M+NH4]+	564.20262	234.5
[M+K]+	585.13196	230.2
[M+H-H2O]+	529.16606	221.3
[M+HCOO]-	591.16700	231.8
[M+CH3COO]-	605.18265	246.6
[M+Na-2H]-	567.14347	220.7
[M]+	546.16825	234.2
[M]-	546.16935	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.17608

231.3

[M+Na]+

569.15802

236.3

[M-H]-

545.16152

239.4

[M+NH4]+

564.20262

234.5

[M+K]+

585.13196

230.2

[M+H-H2O]+

529.16606

221.3

[M+HCOO]-

591.16700

231.8

[M+CH3COO]-

605.18265

246.6

[M+Na-2H]-

567.14347

220.7

[M]+

546.16825

234.2

[M]-

546.16935

234.2

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

5-(3,4-dichlorophenyl)-3-hydroxy-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

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