PubChemLite - 489405-46-1 (C25H26Cl2N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCN3CCOCC3)C4=CC(=C(C=C4)Cl)Cl)/O)OC

InChI

InChI=1S/C25H26Cl2N2O5/c1-15-13-17(4-6-20(15)33-2)23(30)21-22(16-3-5-18(26)19(27)14-16)29(25(32)24(21)31)8-7-28-9-11-34-12-10-28/h3-6,13-14,22,30H,7-12H2,1-2H3/b23-21+

InChIKey

PTDKPVKPSBKYJN-XTQSDGFTSA-N

Compound name

(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)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]+	505.12918	220.2
[M+Na]+	527.11112	226.9
[M-H]-	503.11462	228.6
[M+NH4]+	522.15572	225.1
[M+K]+	543.08506	220.7
[M+H-H2O]+	487.11916	210.3
[M+HCOO]-	549.12010	222.5
[M+CH3COO]-	563.13575	237.3
[M+Na-2H]-	525.09657	211.9
[M]+	504.12135	222.5
[M]-	504.12245	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.12918

220.2

[M+Na]+

527.11112

226.9

[M-H]-

503.11462

228.6

[M+NH4]+

522.15572

225.1

[M+K]+

543.08506

220.7

[M+H-H2O]+

487.11916

210.3

[M+HCOO]-

549.12010

222.5

[M+CH3COO]-

563.13575

237.3

[M+Na-2H]-

525.09657

211.9

[M]+

504.12135

222.5

[M]-

504.12245

222.5

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

489405-46-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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