CID 68167

Stearolic acid

Structural Information

Molecular Formula

C₁₈H₃₂O₂

SMILES

CCCCCCCCC#CCCCCCCCC(=O)O

InChI

InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)

InChIKey

RGTIBVZDHOMOKC-UHFFFAOYSA-N

Compound name

octadec-9-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 2820
Patents: 280.24023 Da
Monoisotopic Mass: 6.3
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]+	281.24751	169.6
[M+Na]+	303.22945	177.4
[M+NH4]+	298.27405	171.8
[M+K]+	319.20339	167.2
[M-H]-	279.23295	160.1
[M+Na-2H]-	301.21490	167.5
[M]+	280.23968	166.9
[M]-	280.24078	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe