PubChemLite - Nsc641233 (C32H18ClNO7)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)C(=O)C(C3C4=CC=CC=C4C(=O)O3)C(=O)C(=O)NC5=C(C(=O)C6=CC=CC=C6C5=O)Cl

InChI

InChI=1S/C32H18ClNO7/c33-24-25(28(37)20-10-4-3-9-19(20)27(24)36)34-31(39)29(38)23(30-21-11-5-6-12-22(21)32(40)41-30)26(35)18-14-13-16-7-1-2-8-17(16)15-18/h1-15,23,30H,(H,34,39)

InChIKey

UBKLJIUHBTWPQD-UHFFFAOYSA-N

Compound name

N-(3-chloro-1,4-dioxonaphthalen-2-yl)-4-naphthalen-2-yl-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)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]+	564.08448	228.7
[M+Na]+	586.06642	234.5
[M-H]-	562.06992	241.1
[M+NH4]+	581.11102	235.0
[M+K]+	602.04036	230.9
[M+H-H2O]+	546.07446	219.3
[M+HCOO]-	608.07540	238.1
[M+CH3COO]-	622.09105	235.6
[M+Na-2H]-	584.05187	226.1
[M]+	563.07665	233.8
[M]-	563.07775	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.08448

228.7

[M+Na]+

586.06642

234.5

[M-H]-

562.06992

241.1

[M+NH4]+

581.11102

235.0

[M+K]+

602.04036

230.9

[M+H-H2O]+

546.07446

219.3

[M+HCOO]-

608.07540

238.1

[M+CH3COO]-

622.09105

235.6

[M+Na-2H]-

584.05187

226.1

[M]+

563.07665

233.8

[M]-

563.07775

233.8

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

Nsc641233

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe