CID 2759256

8,10-heneicosadiynoic acid

Structural Information

Molecular Formula
C21H34O2
SMILES
CCCCCCCCCCC#CC#CCCCCCCC(=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/h2-10,15-20H2,1H3,(H,22,23)
InChIKey
IQQJOZKPAQNXRX-UHFFFAOYSA-N
Compound name
henicosa-8,10-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

318.2559 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.26318 175.8
[M+Na]+ 341.24512 182.2
[M-H]- 317.24862 174.8
[M+NH4]+ 336.28972 185.3
[M+K]+ 357.21906 177.0
[M+H-H2O]+ 301.25316 161.7
[M+HCOO]- 363.25410 182.3
[M+CH3COO]- 377.26975 225.4
[M+Na-2H]- 339.23057 173.4
[M]+ 318.25535 171.1
[M]- 318.25645 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

literature stripe

Patent stripe

patents stripe