PubChemLite - 5-norbornene-2,3-dicarboximide, n-ethyl-5-(alpha-hydroxy-alpha-2-pyridylbenzyl)-7-(alpha-2-pyridylbenzylidene)-, endo- and ethyl acetate (2:1) (C35H29N3O3)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2C3C=C(C(C2C1=O)C3=C(C4=CC=CC=C4)C5=CC=CC=N5)C(C6=CC=CC=C6)(C7=CC=CC=N7)O

InChI

InChI=1S/C35H29N3O3/c1-2-38-33(39)30-24-21-25(35(41,23-15-7-4-8-16-23)27-18-10-12-20-37-27)31(32(30)34(38)40)29(24)28(22-13-5-3-6-14-22)26-17-9-11-19-36-26/h3-21,24,30-32,41H,2H2,1H3

InChIKey

UGMJTOLQCHVVTK-UHFFFAOYSA-N

Compound name

4-ethyl-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-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]+	540.22818	230.2
[M+Na]+	562.21012	234.6
[M-H]-	538.21362	242.0
[M+NH4]+	557.25472	236.9
[M+K]+	578.18406	226.7
[M+H-H2O]+	522.21816	219.8
[M+HCOO]-	584.21910	240.9
[M+CH3COO]-	598.23475	235.8
[M+Na-2H]-	560.19557	223.6
[M]+	539.22035	228.9
[M]-	539.22145	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.22818

230.2

[M+Na]+

562.21012

234.6

[M-H]-

538.21362

242.0

[M+NH4]+

557.25472

236.9

[M+K]+

578.18406

226.7

[M+H-H2O]+

522.21816

219.8

[M+HCOO]-

584.21910

240.9

[M+CH3COO]-

598.23475

235.8

[M+Na-2H]-

560.19557

223.6

[M]+

539.22035

228.9

[M]-

539.22145

228.9

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

5-norbornene-2,3-dicarboximide, n-ethyl-5-(alpha-hydroxy-alpha-2-pyridylbenzyl)-7-(alpha-2-pyridylbenzylidene)-, endo- and ethyl acetate (2:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe