442525-14-6 (C28H34N2O6)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=C(C=C4)OC)O)C

InChI

InChI=1S/C28H34N2O6/c1-4-36-23-11-8-21(18-19(23)2)26(31)24-25(20-6-9-22(34-3)10-7-20)30(28(33)27(24)32)13-5-12-29-14-16-35-17-15-29/h6-11,18,25,31H,4-5,12-17H2,1-3H3

InChIKey

HBVCOORVFKYFDG-UHFFFAOYSA-N

Compound name

4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)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]+	495.248976	222.2
[M+Na]+	517.230918	225.2
[M-H]-	493.234424	230.6
[M+NH4]+	512.275523	225.4
[M+K]+	533.204858	221.2
[M+H-H2O]+	477.238960	210.7
[M+HCOO]-	539.239901	233.2
[M+CH3COO]-	553.255551	239.9
[M+Na-2H]-	515.216366	214.4
[M]+	494.24115142	222.5
[M]-	494.24224858	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.248976

222.2

[M+Na]+

517.230918

225.2

[M-H]-

493.234424

230.6

[M+NH4]+

512.275523

225.4

[M+K]+

533.204858

221.2

[M+H-H2O]+

477.238960

210.7

[M+HCOO]-

539.239901

233.2

[M+CH3COO]-

553.255551

239.9

[M+Na-2H]-

515.216366

214.4

[M]+

494.24115142

222.5

[M]-

494.24224858

222.5

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

442525-14-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe