PubChemLite - 618074-62-7 (C28H34N2O5)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)C)\O)/C(=O)C(=O)N2CCCN4CCOCC4

InChI

InChI=1S/C28H34N2O5/c1-3-17-35-23-11-9-21(10-12-23)25-24(26(31)22-7-5-20(2)6-8-22)27(32)28(33)30(25)14-4-13-29-15-18-34-19-16-29/h5-12,25,31H,3-4,13-19H2,1-2H3/b26-24+

InChIKey

BMANJNOVENQSLZ-SHHOIMCASA-N

Compound name

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)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]+	479.25405	219.7
[M+Na]+	501.23599	222.2
[M-H]-	477.23949	227.7
[M+NH4]+	496.28059	223.4
[M+K]+	517.20993	217.3
[M+H-H2O]+	461.24403	208.1
[M+HCOO]-	523.24497	230.6
[M+CH3COO]-	537.26062	236.3
[M+Na-2H]-	499.22144	212.3
[M]+	478.24622	218.2
[M]-	478.24732	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.25405

219.7

[M+Na]+

501.23599

222.2

[M-H]-

477.23949

227.7

[M+NH4]+

496.28059

223.4

[M+K]+

517.20993

217.3

[M+H-H2O]+

461.24403

208.1

[M+HCOO]-

523.24497

230.6

[M+CH3COO]-

537.26062

236.3

[M+Na-2H]-

499.22144

212.3

[M]+

478.24622

218.2

[M]-

478.24732

218.2

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

618074-62-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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