CID 11150638

Schembl1427171

Structural Information

Molecular Formula

C₁₈H₃₂O₃

SMILES

CCCCCCCCCCCCCCC(=O)/C=C/C(=O)O

InChI

InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h15-16H,2-14H2,1H3,(H,20,21)/b16-15+

InChIKey

DOCHQQOWHPNKAZ-FOCLMDBBSA-N

Compound name

(E)-4-oxooctadec-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 296.23514 Da
Monoisotopic Mass: 6.5
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]+	297.24242	179.6
[M+Na]+	319.22436	181.9
[M-H]-	295.22786	176.4
[M+NH4]+	314.26896	194.2
[M+K]+	335.19830	178.1
[M+H-H2O]+	279.23240	173.2
[M+HCOO]-	341.23334	197.3
[M+CH3COO]-	355.24899	204.8
[M+Na-2H]-	317.20981	177.4
[M]+	296.23459	184.4
[M]-	296.23569	184.4

Literature stripe

literature stripe

Patent stripe

patents stripe