433256-47-4 (C25H30N2O4)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2/C(=C(/C3=CC(=C(C=C3)OC)C)\O)/C(=O)C(=O)N2CCN(C)C

InChI

InChI=1S/C25H30N2O4/c1-6-17-7-9-18(10-8-17)22-21(24(29)25(30)27(22)14-13-26(3)4)23(28)19-11-12-20(31-5)16(2)15-19/h7-12,15,22,28H,6,13-14H2,1-5H3/b23-21+

InChIKey

CYJQNNARXSIVKS-XTQSDGFTSA-N

Compound name

(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)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]+	423.227826	203.8
[M+Na]+	445.209768	209.8
[M-H]-	421.213274	212.5
[M+NH4]+	440.254373	214.2
[M+K]+	461.183708	205.4
[M+H-H2O]+	405.217810	194.5
[M+HCOO]-	467.218751	222.5
[M+CH3COO]-	481.234401	234.6
[M+Na-2H]-	443.195216	197.6
[M]+	422.22000142	206.9
[M]-	422.22109858	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.227826

203.8

[M+Na]+

445.209768

209.8

[M-H]-

421.213274

212.5

[M+NH4]+

440.254373

214.2

[M+K]+

461.183708

205.4

[M+H-H2O]+

405.217810

194.5

[M+HCOO]-

467.218751

222.5

[M+CH3COO]-

481.234401

234.6

[M+Na-2H]-

443.195216

197.6

[M]+

422.22000142

206.9

[M]-

422.22109858

206.9

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

433256-47-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe