PubChemLite - (4e)-4-[2-[1-carboxy-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl]iminoethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid (C18H16N2O8)

Structural Information

Molecular Formula

SMILES

C\1C(NC(=C/C1=C/C=NC(CC2=CC(=O)C(=O)C=C2)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C18H16N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4?

InChIKey

DVOFEZJSDVPRON-WXYBZRRYSA-N

Compound name

(4E)-4-[2-[1-carboxy-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

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]+	389.09795	182.5
[M+Na]+	411.07989	185.5
[M-H]-	387.08339	183.1
[M+NH4]+	406.12449	189.1
[M+K]+	427.05383	182.5
[M+H-H2O]+	371.08793	174.5
[M+HCOO]-	433.08887	195.2
[M+CH3COO]-	447.10452	216.3
[M+Na-2H]-	409.06534	178.5
[M]+	388.09012	178.7
[M]-	388.09122	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.09795

182.5

[M+Na]+

411.07989

185.5

[M-H]-

387.08339

183.1

[M+NH4]+

406.12449

189.1

[M+K]+

427.05383

182.5

[M+H-H2O]+

371.08793

174.5

[M+HCOO]-

433.08887

195.2

[M+CH3COO]-

447.10452

216.3

[M+Na-2H]-

409.06534

178.5

[M]+

388.09012

178.7

[M]-

388.09122

178.7

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

(4e)-4-[2-[1-carboxy-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl]iminoethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe