PubChemLite - 496798-24-4 (C23H22ClNO5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CC3CCCO3)C4=CC=C(C=C4)Cl)/O

InChI

InChI=1S/C23H22ClNO5/c1-29-17-10-6-15(7-11-17)21(26)19-20(14-4-8-16(24)9-5-14)25(23(28)22(19)27)13-18-3-2-12-30-18/h4-11,18,20,26H,2-3,12-13H2,1H3/b21-19+

InChIKey

AZESUJOLMNYFNN-XUTLUUPISA-N

Compound name

(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-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]+	428.12593	201.9
[M+Na]+	450.10787	208.4
[M-H]-	426.11137	213.0
[M+NH4]+	445.15247	212.4
[M+K]+	466.08181	203.2
[M+H-H2O]+	410.11591	194.1
[M+HCOO]-	472.11685	213.7
[M+CH3COO]-	486.13250	221.9
[M+Na-2H]-	448.09332	195.1
[M]+	427.11810	203.2
[M]-	427.11920	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.12593

201.9

[M+Na]+

450.10787

208.4

[M-H]-

426.11137

213.0

[M+NH4]+

445.15247

212.4

[M+K]+

466.08181

203.2

[M+H-H2O]+

410.11591

194.1

[M+HCOO]-

472.11685

213.7

[M+CH3COO]-

486.13250

221.9

[M+Na-2H]-

448.09332

195.1

[M]+

427.11810

203.2

[M]-

427.11920

203.2

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

496798-24-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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