PubChemLite - Brn 4603792 (C28H27N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)N5CCOCC5)OC

InChI

InChI=1S/C28H27N3O4/c1-33-25-13-8-20(19-26(25)34-2)18-24-28(32)31(27(29-24)21-6-4-3-5-7-21)23-11-9-22(10-12-23)30-14-16-35-17-15-30/h3-13,18-19H,14-17H2,1-2H3/b24-18-

InChIKey

TYFKADFFAIIPNJ-MOHJPFBDSA-N

Compound name

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one

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]+	470.20744	217.0
[M+Na]+	492.18938	222.2
[M-H]-	468.19288	228.6
[M+NH4]+	487.23398	219.8
[M+K]+	508.16332	216.4
[M+H-H2O]+	452.19742	202.8
[M+HCOO]-	514.19836	230.8
[M+CH3COO]-	528.21401	223.7
[M+Na-2H]-	490.17483	213.1
[M]+	469.19961	215.8
[M]-	469.20071	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.20744

217.0

[M+Na]+

492.18938

222.2

[M-H]-

468.19288

228.6

[M+NH4]+

487.23398

219.8

[M+K]+

508.16332

216.4

[M+H-H2O]+

452.19742

202.8

[M+HCOO]-

514.19836

230.8

[M+CH3COO]-

528.21401

223.7

[M+Na-2H]-

490.17483

213.1

[M]+

469.19961

215.8

[M]-

469.20071

215.8

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

Brn 4603792

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe