PubChemLite - 500272-23-1 (C28H26BrNO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CCOC)C4=CC=C(C=C4)Br)/O

InChI

InChI=1S/C28H26BrNO5/c1-18-16-22(35-17-19-6-4-3-5-7-19)12-13-23(18)26(31)24-25(20-8-10-21(29)11-9-20)30(14-15-34-2)28(33)27(24)32/h3-13,16,25,31H,14-15,17H2,1-2H3/b26-24+

InChIKey

OGJKMBVYOSHSCJ-SHHOIMCASA-N

Compound name

(4E)-5-(4-bromophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)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]+	536.10668	223.0
[M+Na]+	558.08862	231.0
[M-H]-	534.09212	235.1
[M+NH4]+	553.13322	231.7
[M+K]+	574.06256	218.5
[M+H-H2O]+	518.09666	219.1
[M+HCOO]-	580.09760	238.0
[M+CH3COO]-	594.11325	239.5
[M+Na-2H]-	556.07407	218.3
[M]+	535.09885	243.1
[M]-	535.09995	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.10668

223.0

[M+Na]+

558.08862

231.0

[M-H]-

534.09212

235.1

[M+NH4]+

553.13322

231.7

[M+K]+

574.06256

218.5

[M+H-H2O]+

518.09666

219.1

[M+HCOO]-

580.09760

238.0

[M+CH3COO]-

594.11325

239.5

[M+Na-2H]-

556.07407

218.3

[M]+

535.09885

243.1

[M]-

535.09995

243.1

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

500272-23-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe