CID 21773182

7-methoxy-9-methylhexadecadienoic acid

Structural Information

Molecular Formula

C₁₈H₃₂O₃

SMILES

CCCCCCC/C(=C/C(C/C=C/CCC(=O)O)OC)/C

InChI

InChI=1S/C18H32O3/c1-4-5-6-7-9-12-16(2)15-17(21-3)13-10-8-11-14-18(19)20/h8,10,15,17H,4-7,9,11-14H2,1-3H3,(H,19,20)/b10-8+,16-15+

InChIKey

RDADKZPYWXITRK-ZNNSQMGQSA-N

Compound name

(4E,8E)-7-methoxy-9-methylhexadeca-4,8-dienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 296.23514 Da
Monoisotopic Mass: 5.5
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]+	297.242416	180.2
[M+Na]+	319.224358	182.4
[M-H]-	295.227864	177.2
[M+NH4]+	314.268963	194.8
[M+K]+	335.198298	179.1
[M+H-H2O]+	279.232400	173.9
[M+HCOO]-	341.233341	196.9
[M+CH3COO]-	355.248991	205.0
[M+Na-2H]-	317.209806	176.7
[M]+	296.23459142	184.3
[M]-	296.23568858	184.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.