CID 16061061

Alpha-12(13)-epode

Structural Information

Molecular Formula

C₁₈H₃₀O₃

SMILES

CC/C=C\CC1C(O1)C/C=C\CCCCCCCC(=O)O

InChI

InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-

InChIKey

BKKGUKSHPCTUGE-OOHFSOINSA-N

Compound name

(Z)-11-[3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 22
Patents: 294.21948 Da
Monoisotopic Mass: 5.0
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	174.5
[M+Na]+	317.208698	180.1
[M-H]-	293.212204	177.0
[M+NH4]+	312.253303	183.8
[M+K]+	333.182638	175.5
[M+H-H2O]+	277.216740	167.2
[M+HCOO]-	339.217681	192.6
[M+CH3COO]-	353.233331	205.4
[M+Na-2H]-	315.194146	174.8
[M]+	294.21893142	182.0
[M]-	294.22002858	182.0

Literature stripe

literature stripe

Patent stripe

patents stripe