PubChemLite - 618074-19-4 (C25H27NO5)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OCC=C)\O)/C(=O)C(=O)N2CCOC

InChI

InChI=1S/C25H27NO5/c1-4-15-31-20-12-10-19(11-13-20)23(27)21-22(18-8-6-17(5-2)7-9-18)26(14-16-30-3)25(29)24(21)28/h4,6-13,22,27H,1,5,14-16H2,2-3H3/b23-21+

InChIKey

ANAJUTLISZWEIJ-XTQSDGFTSA-N

Compound name

(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)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]+	422.19621	202.2
[M+Na]+	444.17815	208.1
[M-H]-	420.18165	209.2
[M+NH4]+	439.22275	211.9
[M+K]+	460.15209	202.3
[M+H-H2O]+	404.18619	192.9
[M+HCOO]-	466.18713	219.8
[M+CH3COO]-	480.20278	226.3
[M+Na-2H]-	442.16360	196.8
[M]+	421.18838	205.0
[M]-	421.18948	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.19621

202.2

[M+Na]+

444.17815

208.1

[M-H]-

420.18165

209.2

[M+NH4]+

439.22275

211.9

[M+K]+

460.15209

202.3

[M+H-H2O]+

404.18619

192.9

[M+HCOO]-

466.18713

219.8

[M+CH3COO]-

480.20278

226.3

[M+Na-2H]-

442.16360

196.8

[M]+

421.18838

205.0

[M]-

421.18948

205.0

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

618074-19-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe