CID 53480359

9-hote

Structural Information

Molecular Formula

C₁₈H₃₀O₃

SMILES

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

InChI

InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,8,11,14,19H,2,5-7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,11-8+,17-14+

InChIKey

YUPHIKSLGBATJK-OBKPXJAFSA-N

Compound name

(9E,11E,15Z)-9-hydroxyoctadeca-9,11,15-trienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 294.21948 Da
Monoisotopic Mass: 5.1
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]+	295.226756	178.9
[M+Na]+	317.208698	181.2
[M-H]-	293.212204	174.4
[M+NH4]+	312.253303	192.9
[M+K]+	333.182638	176.0
[M+H-H2O]+	277.216740	172.8
[M+HCOO]-	339.217681	195.3
[M+CH3COO]-	353.233331	200.1
[M+Na-2H]-	315.194146	176.1
[M]+	294.21893142	180.9
[M]-	294.22002858	180.9

Literature stripe

literature stripe

Patent stripe

patents stripe