PubChemLite - 487020-60-0 (C31H34N2O5)

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)N2CCN(C)C

InChI

InChI=1S/C31H34N2O5/c1-5-37-24-13-11-23(12-14-24)28-27(30(35)31(36)33(28)18-17-32(3)4)29(34)26-16-15-25(19-21(26)2)38-20-22-9-7-6-8-10-22/h6-16,19,28,34H,5,17-18,20H2,1-4H3/b29-27+

InChIKey

FOERQYNCNFXREH-ORIPQNMZSA-N

Compound name

(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]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]+	515.25405	227.8
[M+Na]+	537.23599	231.6
[M-H]-	513.23949	239.0
[M+NH4]+	532.28059	233.4
[M+K]+	553.20993	226.8
[M+H-H2O]+	497.24403	216.2
[M+HCOO]-	559.24497	245.6
[M+CH3COO]-	573.26062	250.2
[M+Na-2H]-	535.22144	220.9
[M]+	514.24622	231.4
[M]-	514.24732	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.25405

227.8

[M+Na]+

537.23599

231.6

[M-H]-

513.23949

239.0

[M+NH4]+

532.28059

233.4

[M+K]+

553.20993

226.8

[M+H-H2O]+

497.24403

216.2

[M+HCOO]-

559.24497

245.6

[M+CH3COO]-

573.26062

250.2

[M+Na-2H]-

535.22144

220.9

[M]+

514.24622

231.4

[M]-

514.24732

231.4

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

487020-60-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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