CID 26738

Menoctone

Structural Information

Molecular Formula

C₂₄H₃₂O₃

SMILES

C1CCC(CC1)CCCCCCCCC2=C(C3=CC=CC=C3C(=O)C2=O)O

InChI

InChI=1S/C24H32O3/c25-22-19-15-10-11-16-20(19)23(26)24(27)21(22)17-9-4-2-1-3-6-12-18-13-7-5-8-14-18/h10-11,15-16,18,25H,1-9,12-14,17H2

InChIKey

JJMFNXJCDGGBEV-UHFFFAOYSA-N

Compound name

3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 462
Patents: 368.23514 Da
Monoisotopic Mass: 7.7
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]+	369.24242	192.4
[M+Na]+	391.22436	195.3
[M-H]-	367.22786	196.4
[M+NH4]+	386.26896	204.7
[M+K]+	407.19830	189.0
[M+H-H2O]+	351.23240	183.5
[M+HCOO]-	413.23334	206.6
[M+CH3COO]-	427.24899	217.8
[M+Na-2H]-	389.20981	191.0
[M]+	368.23459	190.3
[M]-	368.23569	190.3

Literature stripe

literature stripe

Patent stripe

patents stripe