CID 270725

18100-17-9

Structural Information

Molecular Formula

C₂₅H₂₆O₃

SMILES

C1CCC(CC1)C2=CC=C(C=C2)CCCC3=C(C4=CC=CC=C4C(=O)C3=O)O

InChI

InChI=1S/C25H26O3/c26-23-20-10-4-5-11-21(20)24(27)25(28)22(23)12-6-7-17-13-15-19(16-14-17)18-8-2-1-3-9-18/h4-5,10-11,13-16,18,26H,1-3,6-9,12H2

InChIKey

ZGXOROLZOSNLNM-UHFFFAOYSA-N

Compound name

3-[3-(4-cyclohexylphenyl)propyl]-4-hydroxynaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 374.1882 Da
Monoisotopic Mass: 6.2
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]+	375.195476	191.7
[M+Na]+	397.177418	196.3
[M-H]-	373.180924	199.6
[M+NH4]+	392.222023	203.4
[M+K]+	413.151358	189.5
[M+H-H2O]+	357.185460	181.7
[M+HCOO]-	419.186401	206.7
[M+CH3COO]-	433.202051	200.0
[M+Na-2H]-	395.162866	191.2
[M]+	374.18765142	187.5
[M]-	374.18874858	187.5

Literature stripe

literature stripe

Patent stripe

patents stripe