CID 46937155

(1s)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H](C1=CC(=CC=C1)Cl)C(=O)NC2=CC=CC3=C2C(=O)C(=O)NC3=O

InChI

InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1

InChIKey

OVSAMUIBGQSLDC-INIZCTEOSA-N

Compound name

[(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 400.0462 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

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]+	401.05348	184.8
[M+Na]+	423.03542	192.2
[M-H]-	399.03892	189.9
[M+NH4]+	418.08002	194.9
[M+K]+	439.00936	187.6
[M+H-H2O]+	383.04346	177.1
[M+HCOO]-	445.04440	197.1
[M+CH3COO]-	459.06005	221.3
[M+Na-2H]-	421.02087	185.1
[M]+	400.04565	187.1
[M]-	400.04675	187.1

Literature stripe

Patent stripe