CID 44630336

2,4-heneicosadiynoic acid

Structural Information

Molecular Formula

C₂₁H₃₄O₂

SMILES

CCCCCCCCCCCCCCCCC#CC#CC(=O)O

InChI

InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-16H2,1H3,(H,22,23)

InChIKey

FDAZNVBNBCCNHU-UHFFFAOYSA-N

Compound name

henicosa-2,4-diynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 318.2559 Da
Monoisotopic Mass: 9.2
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]+	319.26318	188.9
[M+Na]+	341.24512	195.0
[M+NH4]+	336.28972	187.7
[M+K]+	357.21906	183.7
[M-H]-	317.24862	175.8
[M+Na-2H]-	339.23057	184.1
[M]+	318.25535	184.7
[M]-	318.25645	184.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe