CID 22590170

Schembl4885363

Structural Information

Molecular Formula

C₂₂H₄₂O₂

SMILES

CCCCCCC/C=C/CCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h8-9H,2-7,10-21H2,1H3,(H,23,24)/b9-8+

InChIKey

MTHLEQRYTJWJKJ-CMDGGOBGSA-N

Compound name

(E)-docos-14-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 338.31848 Da
Monoisotopic Mass: 8.7
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]+	339.32576	195.6
[M+Na]+	361.30770	196.1
[M-H]-	337.31120	191.5
[M+NH4]+	356.35230	208.6
[M+K]+	377.28164	191.0
[M+H-H2O]+	321.31574	188.3
[M+HCOO]-	383.31668	212.4
[M+CH3COO]-	397.33233	214.9
[M+Na-2H]-	359.29315	192.4
[M]+	338.31793	201.8
[M]-	338.31903	201.8

Literature stripe

literature stripe

Patent stripe

patents stripe