PubChemLite - Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 3,12,16,17-tetrachloro- (C34H12Cl4O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1Cl)C(=O)C3=C4C2=CC(=C5C4=C(C=C3)C6=C7C5=C(C=C8C7=C(C=C6)C(=O)C9=C8C=CC(=C9)Cl)Cl)Cl

InChI

InChI=1S/C34H12Cl4O2/c35-13-1-3-15-21-11-25(37)31-29-17(5-7-19(27(21)29)33(39)23(15)9-13)18-6-8-20-28-22(12-26(38)32(31)30(18)28)16-4-2-14(36)10-24(16)34(20)40/h1-12H

InChIKey

DCIGCIBVJSBHMN-UHFFFAOYSA-N

Compound name

9,24,30,34-tetrachlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione

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]+	592.96645	226.5
[M+Na]+	614.94839	238.7
[M-H]-	590.95189	230.1
[M+NH4]+	609.99299	238.1
[M+K]+	630.92233	232.0
[M+H-H2O]+	574.95643	213.4
[M+HCOO]-	636.95737	218.8
[M+CH3COO]-	650.97302	231.4
[M+Na-2H]-	612.93384	229.2
[M]+	591.95862	237.5
[M]-	591.95972	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.96645

226.5

[M+Na]+

614.94839

238.7

[M-H]-

590.95189

230.1

[M+NH4]+

609.99299

238.1

[M+K]+

630.92233

232.0

[M+H-H2O]+

574.95643

213.4

[M+HCOO]-

636.95737

218.8

[M+CH3COO]-

650.97302

231.4

[M+Na-2H]-

612.93384

229.2

[M]+

591.95862

237.5

[M]-

591.95972

237.5

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

Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 3,12,16,17-tetrachloro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe