PubChemLite - Nsc642017 (C32H23NO6)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC=CC=C1NC(=O)C(=O)C(C2C3=CC=CC=C3C(=O)O2)C(=O)C4=CC=CC=C4C5=CC=CC=C5

InChI

InChI=1S/C32H23NO6/c1-19(34)21-13-9-10-18-26(21)33-31(37)29(36)27(30-24-16-7-8-17-25(24)32(38)39-30)28(35)23-15-6-5-14-22(23)20-11-3-2-4-12-20/h2-18,27,30H,1H3,(H,33,37)

InChIKey

JNGFOQBQKYDLNZ-UHFFFAOYSA-N

Compound name

N-(2-acetylphenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-(2-phenylphenyl)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]+	518.15978	223.8
[M+Na]+	540.14172	226.0
[M-H]-	516.14522	237.2
[M+NH4]+	535.18632	228.4
[M+K]+	556.11566	223.5
[M+H-H2O]+	500.14976	213.1
[M+HCOO]-	562.15070	240.0
[M+CH3COO]-	576.16635	248.4
[M+Na-2H]-	538.12717	219.5
[M]+	517.15195	224.7
[M]-	517.15305	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.15978

223.8

[M+Na]+

540.14172

226.0

[M-H]-

516.14522

237.2

[M+NH4]+

535.18632

228.4

[M+K]+

556.11566

223.5

[M+H-H2O]+

500.14976

213.1

[M+HCOO]-

562.15070

240.0

[M+CH3COO]-

576.16635

248.4

[M+Na-2H]-

538.12717

219.5

[M]+

517.15195

224.7

[M]-

517.15305

224.7

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

Nsc642017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe