371125-84-7 (C28H36N2O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(/C(=C(/C2=CC(=C(C=C2)OC(C)C)C)\O)/C(=O)C1=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C28H36N2O4/c1-7-29(8-2)15-16-30-25(21-11-9-19(5)10-12-21)24(27(32)28(30)33)26(31)22-13-14-23(20(6)17-22)34-18(3)4/h9-14,17-18,25,31H,7-8,15-16H2,1-6H3/b26-24+

InChIKey

OTAPCHGVDZKWNS-SHHOIMCASA-N

Compound name

(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methylphenyl)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]+	465.274796	216.4
[M+Na]+	487.256738	220.7
[M-H]-	463.260244	224.6
[M+NH4]+	482.301343	225.0
[M+K]+	503.230678	216.4
[M+H-H2O]+	447.264780	206.9
[M+HCOO]-	509.265721	233.1
[M+CH3COO]-	523.281371	244.2
[M+Na-2H]-	485.242186	207.7
[M]+	464.26697142	219.9
[M]-	464.26806858	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.274796

216.4

[M+Na]+

487.256738

220.7

[M-H]-

463.260244

224.6

[M+NH4]+

482.301343

225.0

[M+K]+

503.230678

216.4

[M+H-H2O]+

447.264780

206.9

[M+HCOO]-

509.265721

233.1

[M+CH3COO]-

523.281371

244.2

[M+Na-2H]-

485.242186

207.7

[M]+

464.26697142

219.9

[M]-

464.26806858

219.9

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

371125-84-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe