CID 1781

5,8,11-eicosatriynoic acid

Structural Information

Molecular Formula
C20H28O2
SMILES
CCCCCCCCC#CCC#CCC#CCCCC(=O)O
InChI
InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22)
InChIKey
OWYNLPMPYBYKJP-UHFFFAOYSA-N
Compound name
icosa-5,8,11-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

591
Patents

300.20892 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.216196 174.5
[M+Na]+ 323.198138 181.2
[M-H]- 299.201644 176.4
[M+NH4]+ 318.242743 180.9
[M+K]+ 339.172078 176.9
[M+H-H2O]+ 283.206180 162.8
[M+HCOO]- 345.207121 176.5
[M+CH3COO]- 359.222771 235.6
[M+Na-2H]- 321.183586 171.4
[M]+ 300.20837142 168.4
[M]- 300.20946858 168.4
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