497078-96-3 (C31H33NO6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2/C(=C(/C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)\O)/C(=O)C(=O)N2CCCOC

InChI

InChI=1S/C31H33NO6/c1-4-37-24-13-11-23(12-14-24)28-27(30(34)31(35)32(28)17-8-18-36-3)29(33)26-16-15-25(19-21(26)2)38-20-22-9-6-5-7-10-22/h5-7,9-16,19,28,33H,4,8,17-18,20H2,1-3H3/b29-27+

InChIKey

BHSIDCXIISPMHL-ORIPQNMZSA-N

Compound name

(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)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]+	516.238076	227.4
[M+Na]+	538.220018	231.7
[M-H]-	514.223524	237.1
[M+NH4]+	533.264623	232.5
[M+K]+	554.193958	226.2
[M+H-H2O]+	498.228060	215.8
[M+HCOO]-	560.229001	243.7
[M+CH3COO]-	574.244651	244.1
[M+Na-2H]-	536.205466	220.5
[M]+	515.23025142	231.6
[M]-	515.23134858	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.238076

227.4

[M+Na]+

538.220018

231.7

[M-H]-

514.223524

237.1

[M+NH4]+

533.264623

232.5

[M+K]+

554.193958

226.2

[M+H-H2O]+

498.228060

215.8

[M+HCOO]-

560.229001

243.7

[M+CH3COO]-

574.244651

244.1

[M+Na-2H]-

536.205466

220.5

[M]+

515.23025142

231.6

[M]-

515.23134858

231.6

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

497078-96-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe