CID 155543570

Chembl4566861

Structural Information

Molecular Formula

C₁₈H₂₀N₂O

SMILES

C(CCC#CC#CC#CCCCCC#N)CCC(C#N)O

InChI

InChI=1S/C18H20N2O/c19-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21)17-20/h18,21H,7-15H2

InChIKey

DASCGFNZWHVXCU-UHFFFAOYSA-N

Compound name

17-hydroxyoctadeca-6,8,10-triynedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 280.15756 Da
Monoisotopic Mass: 3.5
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]+	281.16484	149.1
[M+Na]+	303.14678	151.7
[M-H]-	279.15028	152.0
[M+NH4]+	298.19138	150.8
[M+K]+	319.12072	150.4
[M+H-H2O]+	263.15482	145.4
[M+HCOO]-	325.15576	148.8
[M+CH3COO]-	339.17141	251.6
[M+Na-2H]-	301.13223	146.8
[M]+	280.15701	146.8
[M]-	280.15811	146.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.