PubChemLite - 3,11-dichloroaceanthryleno(2,1-a)aceanthrylene-5,13-dione (C30H12Cl2O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)C(=O)C4=C(C3=C5C2=C6C7=C(C=C(C=C7)Cl)C(=O)C8=CC=CC5=C86)C=CC(=C4)Cl

InChI

InChI=1S/C30H12Cl2O2/c31-13-7-9-15-21(11-13)29(33)19-5-1-3-17-23(19)25(15)28-18-4-2-6-20-24(18)26(27(17)28)16-10-8-14(32)12-22(16)30(20)34/h1-12H

InChIKey

JJDXRBHQZOUEAQ-UHFFFAOYSA-N

Compound name

7,21-dichlorooctacyclo[15.11.1.13,11.02,16.04,9.018,23.025,29.015,30]triaconta-1(29),2,4(9),5,7,11,13,15(30),16,18(23),19,21,25,27-tetradecaene-10,24-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]+	475.02870	213.4
[M+Na]+	497.01064	229.7
[M-H]-	473.01414	223.4
[M+NH4]+	492.05524	233.2
[M+K]+	512.98458	219.4
[M+H-H2O]+	457.01868	204.9
[M+HCOO]-	519.01962	222.7
[M+CH3COO]-	533.03527	224.0
[M+Na-2H]-	494.99609	215.8
[M]+	474.02087	226.9
[M]-	474.02197	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.02870

213.4

[M+Na]+

497.01064

229.7

[M-H]-

473.01414

223.4

[M+NH4]+

492.05524

233.2

[M+K]+

512.98458

219.4

[M+H-H2O]+

457.01868

204.9

[M+HCOO]-

519.01962

222.7

[M+CH3COO]-

533.03527

224.0

[M+Na-2H]-

494.99609

215.8

[M]+

474.02087

226.9

[M]-

474.02197

226.9

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

3,11-dichloroaceanthryleno(2,1-a)aceanthrylene-5,13-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe