CID 102095959

Heisteric acid

Structural Information

Molecular Formula

C₁₈H₂₈O₂

SMILES

CCCCCC/C=C/C#C/C=C\CCCCCC(=O)O

InChI

InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,11-12H,2-6,13-17H2,1H3,(H,19,20)/b8-7+,12-11-

InChIKey

IOWMGGBYHCCEJN-MDFXNHGISA-N

Compound name

(7Z,11E)-octadeca-7,11-dien-9-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 276.20892 Da
Monoisotopic Mass: 6.1
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]+	277.216196	169.0
[M+Na]+	299.198138	174.9
[M-H]-	275.201644	166.1
[M+NH4]+	294.242743	183.2
[M+K]+	315.172078	169.3
[M+H-H2O]+	259.206180	157.3
[M+HCOO]-	321.207121	182.7
[M+CH3COO]-	335.222771	204.8
[M+Na-2H]-	297.183586	168.2
[M]+	276.20837142	166.8
[M]-	276.20946858	166.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.