PubChemLite - 83721-56-6 (C28H16Cl2N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)NC(=O)C5=CC=C(C=C5)Cl)Cl

InChI

InChI=1S/C28H16Cl2N2O6/c29-15-5-1-13(2-6-15)27(37)31-17-9-11-19(33)23-21(17)25(35)24-20(34)12-10-18(22(24)26(23)36)32-28(38)14-3-7-16(30)8-4-14/h1-12,33-34H,(H,31,37)(H,32,38)

InChIKey

RYLATRFYKZMNMK-UHFFFAOYSA-N

Compound name

4-chloro-N-[5-[(4-chlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide

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]+	547.04578	221.1
[M+Na]+	569.02772	229.9
[M-H]-	545.03122	230.0
[M+NH4]+	564.07232	227.4
[M+K]+	585.00166	223.9
[M+H-H2O]+	529.03576	212.7
[M+HCOO]-	591.03670	229.1
[M+CH3COO]-	605.05235	228.2
[M+Na-2H]-	567.01317	221.3
[M]+	546.03795	226.4
[M]-	546.03905	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.04578

221.1

[M+Na]+

569.02772

229.9

[M-H]-

545.03122

230.0

[M+NH4]+

564.07232

227.4

[M+K]+

585.00166

223.9

[M+H-H2O]+

529.03576

212.7

[M+HCOO]-

591.03670

229.1

[M+CH3COO]-

605.05235

228.2

[M+Na-2H]-

567.01317

221.3

[M]+

546.03795

226.4

[M]-

546.03905

226.4

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

83721-56-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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