PubChemLite - Nsc649827 (C25H18ClN3O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)C(=O)C(CC3C(=O)NC(=O)NC3=O)C(=O)C(=O)NC4=CC=CC=C4Cl

InChI

InChI=1S/C25H18ClN3O6/c26-18-7-3-4-8-19(18)27-24(34)21(31)16(12-17-22(32)28-25(35)29-23(17)33)20(30)15-10-9-13-5-1-2-6-14(13)11-15/h1-11,16-17H,12H2,(H,27,34)(H2,28,29,32,33,35)

InChIKey

KWTWFYCOSHFQMK-UHFFFAOYSA-N

Compound name

N-(2-chlorophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]butanamide

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]+	492.09568	207.8
[M+Na]+	514.07762	211.7
[M-H]-	490.08112	212.2
[M+NH4]+	509.12222	210.8
[M+K]+	530.05156	205.5
[M+H-H2O]+	474.08566	197.8
[M+HCOO]-	536.08660	214.1
[M+CH3COO]-	550.10225	237.5
[M+Na-2H]-	512.06307	205.6
[M]+	491.08785	205.8
[M]-	491.08895	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.09568

207.8

[M+Na]+

514.07762

211.7

[M-H]-

490.08112

212.2

[M+NH4]+

509.12222

210.8

[M+K]+

530.05156

205.5

[M+H-H2O]+

474.08566

197.8

[M+HCOO]-

536.08660

214.1

[M+CH3COO]-

550.10225

237.5

[M+Na-2H]-

512.06307

205.6

[M]+

491.08785

205.8

[M]-

491.08895

205.8

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

Nsc649827

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe