CID 90473021

Cyclotrijuglone

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C4C(=C5C(=C3C2=O)C(=O)C6=C(C5=O)C=CC=C6O)C(=O)C7=C(C4=O)C=CC=C7O

InChI

InChI=1S/C30H12O9/c31-13-7-1-4-10-16(13)28(37)22-19(25(10)34)23-21(27(36)11-5-2-8-14(32)17(11)29(23)38)24-20(22)26(35)12-6-3-9-15(33)18(12)30(24)39/h1-9,31-33H

InChIKey

DNGCQXLPUZWYNB-UHFFFAOYSA-N

Compound name

1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone

Related CIDs

2D Structure

2
Annotation Hits: 0
References: 5
Patents: 516.04816 Da
Monoisotopic Mass: 5.8
XlogP (predicted)

Profile

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]+	517.05544	218.8
[M+Na]+	539.03738	233.6
[M-H]-	515.04088	227.0
[M+NH4]+	534.08198	228.1
[M+K]+	555.01132	229.5
[M+H-H2O]+	499.04542	205.8
[M+HCOO]-	561.04636	232.6
[M+CH3COO]-	575.06201	227.7
[M+Na-2H]-	537.02283	225.4
[M]+	516.04761	229.0
[M]-	516.04871	229.0

Literature stripe

Patent stripe