PubChemLite - Aceanthryleno[2,1-a]aceanthrylene-5,13-dione (C30H14O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C5=C6C(=CC=C5)C(=O)C7=CC=CC=C7C6=C4C8=C3C(=CC=C8)C2=O

InChI

InChI=1S/C30H14O2/c31-29-17-9-3-1-7-15(17)25-23-19(11-5-13-21(23)29)28-26-16-8-2-4-10-18(16)30(32)22-14-6-12-20(24(22)26)27(25)28/h1-14H

InChIKey

NUNPDAMQSBMCIG-UHFFFAOYSA-N

Compound name

octacyclo[15.11.1.13,11.02,16.04,9.018,23.025,29.015,30]triaconta-1(29),2,4,6,8,11,13,15(30),16,18,20,22,25,27-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]+	407.10665	194.4
[M+Na]+	429.08859	207.8
[M-H]-	405.09209	205.1
[M+NH4]+	424.13319	215.0
[M+K]+	445.06253	198.3
[M+H-H2O]+	389.09663	184.6
[M+HCOO]-	451.09757	212.7
[M+CH3COO]-	465.11322	205.8
[M+Na-2H]-	427.07404	199.7
[M]+	406.09882	202.8
[M]-	406.09992	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.10665

194.4

[M+Na]+

429.08859

207.8

[M-H]-

405.09209

205.1

[M+NH4]+

424.13319

215.0

[M+K]+

445.06253

198.3

[M+H-H2O]+

389.09663

184.6

[M+HCOO]-

451.09757

212.7

[M+CH3COO]-

465.11322

205.8

[M+Na-2H]-

427.07404

199.7

[M]+

406.09882

202.8

[M]-

406.09992

202.8

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

Aceanthryleno[2,1-a]aceanthrylene-5,13-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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