PubChemLite - 497247-66-2 (C31H25ClN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CC4=CN=CC=C4)C5=CC=C(C=C5)Cl)/O

InChI

InChI=1S/C31H25ClN2O4/c1-20-16-25(38-19-21-6-3-2-4-7-21)13-14-26(20)29(35)27-28(23-9-11-24(32)12-10-23)34(31(37)30(27)36)18-22-8-5-15-33-17-22/h2-17,28,35H,18-19H2,1H3/b29-27+

InChIKey

VCWZVLRDNOZCDF-ORIPQNMZSA-N

Compound name

(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)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]+	525.15755	229.1
[M+Na]+	547.13949	235.7
[M-H]-	523.14299	240.7
[M+NH4]+	542.18409	232.8
[M+K]+	563.11343	226.8
[M+H-H2O]+	507.14753	216.0
[M+HCOO]-	569.14847	240.1
[M+CH3COO]-	583.16412	235.5
[M+Na-2H]-	545.12494	223.1
[M]+	524.14972	230.7
[M]-	524.15082	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.15755

229.1

[M+Na]+

547.13949

235.7

[M-H]-

523.14299

240.7

[M+NH4]+

542.18409

232.8

[M+K]+

563.11343

226.8

[M+H-H2O]+

507.14753

216.0

[M+HCOO]-

569.14847

240.1

[M+CH3COO]-

583.16412

235.5

[M+Na-2H]-

545.12494

223.1

[M]+

524.14972

230.7

[M]-

524.15082

230.7

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

497247-66-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe