CID 10469489

Z-stellettic acid c

Structural Information

Molecular Formula

C₁₉H₃₀O₂

SMILES

CC(CCCCC=C)CCC/C=C\C#CCCCC(=O)O

InChI

InChI=1S/C19H30O2/c1-3-4-5-12-15-18(2)16-13-10-8-6-7-9-11-14-17-19(20)21/h3,6,8,18H,1,4-5,10-17H2,2H3,(H,20,21)/b8-6-

InChIKey

MYZUKLSBSYDRBA-VURMDHGXSA-N

Compound name

(7Z)-12-methyloctadeca-7,17-dien-5-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 290.22458 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]+	291.231856	173.9
[M+Na]+	313.213798	179.1
[M-H]-	289.217304	170.8
[M+NH4]+	308.258403	187.4
[M+K]+	329.187738	173.6
[M+H-H2O]+	273.221840	162.1
[M+HCOO]-	335.222781	186.4
[M+CH3COO]-	349.238431	208.7
[M+Na-2H]-	311.199246	171.4
[M]+	290.22403142	171.4
[M]-	290.22512858	171.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.