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

36
Patents

318.2559 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.263176 175.8
[M+Na]+ 341.245118 182.2
[M-H]- 317.248624 174.8
[M+NH4]+ 336.289723 185.3
[M+K]+ 357.219058 177.0
[M+H-H2O]+ 301.253160 161.7
[M+HCOO]- 363.254101 182.3
[M+CH3COO]- 377.269751 225.4
[M+Na-2H]- 339.230566 173.4
[M]+ 318.25535142 171.1
[M]- 318.25644858 171.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe