CID 129725225

Alvaradoic acid

Structural Information

Molecular Formula

C₁₈H₃₀O₂

SMILES

C=CCCCCCCCCCC#CCCCCC(=O)O

InChI

InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-11,14-17H2,(H,19,20)

InChIKey

VTNSDMZVIKRPSZ-UHFFFAOYSA-N

Compound name

octadec-17-en-6-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 278.22458 Da
Monoisotopic Mass: 6.5
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]+	279.23186	168.7
[M+Na]+	301.21380	174.1
[M-H]-	277.21730	165.6
[M+NH4]+	296.25840	182.6
[M+K]+	317.18774	169.1
[M+H-H2O]+	261.22184	156.8
[M+HCOO]-	323.22278	182.2
[M+CH3COO]-	337.23843	206.7
[M+Na-2H]-	299.19925	168.0
[M]+	278.22403	167.2
[M]-	278.22513	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe