CID 6441681

Colneleic acid

Structural Information

Molecular Formula

C₁₈H₃₀O₃

SMILES

CCCCC/C=C\C=C\O/C=C/CCCCCCC(=O)O

InChI

InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+

InChIKey

HHZKKFXQEIBVEV-CXXUKANQSA-N

Compound name

(E)-9-[(1E,3Z)-nona-1,3-dienoxy]non-8-enoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 13
References: 64
Patents: 294.21948 Da
Monoisotopic Mass: 5.9
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]+	295.226756	177.7
[M+Na]+	317.208698	180.6
[M-H]-	293.212204	174.6
[M+NH4]+	312.253303	192.5
[M+K]+	333.182638	175.8
[M+H-H2O]+	277.216740	171.3
[M+HCOO]-	339.217681	196.6
[M+CH3COO]-	353.233331	201.9
[M+Na-2H]-	315.194146	176.8
[M]+	294.21893142	182.3
[M]-	294.22002858	182.3

Literature stripe

literature stripe

Patent stripe

patents stripe