CID 5282806

5,13-docosadienoic acid

Structural Information

Molecular Formula

C₂₂H₄₀O₂

SMILES

CCCCCCCC/C=C/CCCCCC/C=C/CCCC(=O)O

InChI

InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,17-18H,2-8,11-16,19-21H2,1H3,(H,23,24)/b10-9+,18-17+

InChIKey

HVHVBKMJDJLCEQ-RKHHRFTBSA-N

Compound name

(5E,13E)-docosa-5,13-dienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 321
Patents: 336.30283 Da
Monoisotopic Mass: 8.5
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]+	337.31011	194.1
[M+Na]+	359.29205	195.0
[M-H]-	335.29555	190.1
[M+NH4]+	354.33665	207.2
[M+K]+	375.26599	189.2
[M+H-H2O]+	319.30009	187.0
[M+HCOO]-	381.30103	211.2
[M+CH3COO]-	395.31668	213.4
[M+Na-2H]-	357.27750	190.9
[M]+	336.30228	199.5
[M]-	336.30338	199.5

Literature stripe

literature stripe

Patent stripe

patents stripe