PubChemLite - Flavanthrone (C28H12N2O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=NC4=C5C6=C(C=C4)C(=O)C7=CC=CC=C7C6=NC8=C5C3=C(C2=O)C=C8

InChI

InChI=1S/C28H12N2O2/c31-27-15-7-3-1-5-13(15)25-21-17(27)9-12-20-23(21)24-19(29-25)11-10-18-22(24)26(30-20)14-6-2-4-8-16(14)28(18)32/h1-12H

InChIKey

KJPJZBYFYBYKPK-UHFFFAOYSA-N

Compound name

16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(28),2(15),3(12),4(30),5,7,9,13,16,18,20,22,25(29),26-tetradecaene-11,24-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]+	409.09715	196.8
[M+Na]+	431.07909	208.6
[M-H]-	407.08259	202.0
[M+NH4]+	426.12369	210.4
[M+K]+	447.05303	199.8
[M+H-H2O]+	391.08713	180.7
[M+HCOO]-	453.08807	209.1
[M+CH3COO]-	467.10372	205.3
[M+Na-2H]-	429.06454	209.2
[M]+	408.08932	204.5
[M]-	408.09042	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.09715

196.8

[M+Na]+

431.07909

208.6

[M-H]-

407.08259

202.0

[M+NH4]+

426.12369

210.4

[M+K]+

447.05303

199.8

[M+H-H2O]+

391.08713

180.7

[M+HCOO]-

453.08807

209.1

[M+CH3COO]-

467.10372

205.3

[M+Na-2H]-

429.06454

209.2

[M]+

408.08932

204.5

[M]-

408.09042

204.5

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

Flavanthrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe