PubChemLite - Tp0463518 (C20H18ClN3O6)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C(=C1O)C(=O)NCC(=O)O)CC2=CN=C(C=C2)OC3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H18ClN3O6/c21-13-2-4-14(5-3-13)30-16-6-1-12(9-22-16)11-24-8-7-15(25)18(20(24)29)19(28)23-10-17(26)27/h1-6,9,25H,7-8,10-11H2,(H,23,28)(H,26,27)

InChIKey

HMMHKGLPKAQOOH-UHFFFAOYSA-N

Compound name

2-[[1-[[6-(4-chlorophenoxy)pyridin-3-yl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic 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]+	432.09568	195.1
[M+Na]+	454.07762	200.9
[M-H]-	430.08112	199.6
[M+NH4]+	449.12222	200.5
[M+K]+	470.05156	195.9
[M+H-H2O]+	414.08566	185.1
[M+HCOO]-	476.08660	206.3
[M+CH3COO]-	490.10225	224.2
[M+Na-2H]-	452.06307	194.8
[M]+	431.08785	196.9
[M]-	431.08895	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.09568

195.1

[M+Na]+

454.07762

200.9

[M-H]-

430.08112

199.6

[M+NH4]+

449.12222

200.5

[M+K]+

470.05156

195.9

[M+H-H2O]+

414.08566

185.1

[M+HCOO]-

476.08660

206.3

[M+CH3COO]-

490.10225

224.2

[M+Na-2H]-

452.06307

194.8

[M]+

431.08785

196.9

[M]-

431.08895

196.9

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

Tp0463518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe