CID 124089052

Schembl18258563

Structural Information

Molecular Formula

C₂₀H₃₆O₃

SMILES

CCCCCC(=O)CC/C=C/CCCCCCCCCC(=O)O

InChI

InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11H,2-8,10,12-18H2,1H3,(H,22,23)/b11-9+

InChIKey

BMSUKKKAAVHUEW-PKNBQFBNSA-N

Compound name

(E)-15-oxoicos-11-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 324.26645 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]+	325.27373	188.6
[M+Na]+	347.25567	190.0
[M-H]-	323.25917	185.0
[M+NH4]+	342.30027	202.0
[M+K]+	363.22961	185.7
[M+H-H2O]+	307.26371	181.7
[M+HCOO]-	369.26465	205.6
[M+CH3COO]-	383.28030	210.8
[M+Na-2H]-	345.24112	185.3
[M]+	324.26590	194.1
[M]-	324.26700	194.1

Literature stripe

literature stripe

Patent stripe

patents stripe