CID 74989

Atovaquone

Structural Information

Molecular Formula

C₂₂H₁₉ClO₃

SMILES

C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O

InChI

InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2

InChIKey

BSJMWHQBCZFXBR-UHFFFAOYSA-N

Compound name

3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1083
References: 18974
Patents: 366.10226 Da
Monoisotopic Mass: 5.2
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]+	367.10954	185.5
[M+Na]+	389.09148	193.4
[M-H]-	365.09498	194.3
[M+NH4]+	384.13608	198.9
[M+K]+	405.06542	185.9
[M+H-H2O]+	349.09952	177.1
[M+HCOO]-	411.10046	197.2
[M+CH3COO]-	425.11611	195.2
[M+Na-2H]-	387.07693	185.6
[M]+	366.10171	183.5
[M]-	366.10281	183.5

Literature stripe

literature stripe

Patent stripe

patents stripe