CID 170514

41450-96-8

Structural Information

Molecular Formula

C₂₂H₂₄O₄

SMILES

CCCCC(CC)CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O

InChI

InChI=1S/C22H24O4/c1-3-5-8-13(4-2)11-14-12-17(23)18-19(20(14)24)22(26)16-10-7-6-9-15(16)21(18)25/h6-7,9-10,12-13,23-24H,3-5,8,11H2,1-2H3

InChIKey

HLWZIPJMZTXXSF-UHFFFAOYSA-N

Compound name

2-(2-ethylhexyl)-1,4-dihydroxyanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 19
Patents: 352.16745 Da
Monoisotopic Mass: 7.0
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]+	353.174726	184.0
[M+Na]+	375.156668	191.7
[M-H]-	351.160174	186.7
[M+NH4]+	370.201273	198.3
[M+K]+	391.130608	186.1
[M+H-H2O]+	335.164710	176.9
[M+HCOO]-	397.165651	199.1
[M+CH3COO]-	411.181301	216.0
[M+Na-2H]-	373.142116	184.5
[M]+	352.16690142	186.8
[M]-	352.16799858	186.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe