PubChemLite - Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2h,9h)-tetrone, 5,6,12,13-tetrachloro-2,9-dimethyl- (C26H10Cl4N2O4)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=CC(=C3C4=C(C=C5C6=C4C(=C(C=C6C(=O)N(C5=O)C)Cl)C7=C(C=C(C2=C37)C1=O)Cl)Cl)Cl

InChI

InChI=1S/C26H10Cl4N2O4/c1-31-23(33)7-3-11(27)17-19-13(29)5-9-16-10(26(36)32(2)25(9)35)6-14(30)20(22(16)19)18-12(28)4-8(24(31)34)15(7)21(17)18/h3-6H,1-2H3

InChIKey

PQGOXPDIJYEGLE-UHFFFAOYSA-N

Compound name

11,14,22,26-tetrachloro-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

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]+	554.94673	221.9
[M+Na]+	576.92867	235.9
[M-H]-	552.93217	222.7
[M+NH4]+	571.97327	232.3
[M+K]+	592.90261	230.8
[M+H-H2O]+	536.93671	211.9
[M+HCOO]-	598.93765	212.6
[M+CH3COO]-	612.95330	227.6
[M+Na-2H]-	574.91412	222.1
[M]+	553.93890	233.8
[M]-	553.94000	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.94673

221.9

[M+Na]+

576.92867

235.9

[M-H]-

552.93217

222.7

[M+NH4]+

571.97327

232.3

[M+K]+

592.90261

230.8

[M+H-H2O]+

536.93671

211.9

[M+HCOO]-

598.93765

212.6

[M+CH3COO]-

612.95330

227.6

[M+Na-2H]-

574.91412

222.1

[M]+

553.93890

233.8

[M]-

553.94000

233.8

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

Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2h,9h)-tetrone, 5,6,12,13-tetrachloro-2,9-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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