PubChemLite - 371923-39-6 (C30H32N2O4)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=C(C=C4)CC)O)C

InChI

InChI=1S/C30H32N2O4/c1-4-6-16-36-25-14-13-24(17-20(25)3)28(33)26-27(23-11-9-21(5-2)10-12-23)32(30(35)29(26)34)19-22-8-7-15-31-18-22/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3

InChIKey

PSAIWBSCMRIYHG-UHFFFAOYSA-N

Compound name

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(pyridin-3-ylmethyl)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]+	485.24348	222.3
[M+Na]+	507.22542	227.7
[M-H]-	483.22892	230.9
[M+NH4]+	502.27002	227.6
[M+K]+	523.19936	220.3
[M+H-H2O]+	467.23346	210.4
[M+HCOO]-	529.23440	237.4
[M+CH3COO]-	543.25005	239.5
[M+Na-2H]-	505.21087	215.4
[M]+	484.23565	224.0
[M]-	484.23675	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.24348

222.3

[M+Na]+

507.22542

227.7

[M-H]-

483.22892

230.9

[M+NH4]+

502.27002

227.6

[M+K]+

523.19936

220.3

[M+H-H2O]+

467.23346

210.4

[M+HCOO]-

529.23440

237.4

[M+CH3COO]-

543.25005

239.5

[M+Na-2H]-

505.21087

215.4

[M]+

484.23565

224.0

[M]-

484.23675

224.0

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

371923-39-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe