CID 5312679

13,17-octadecadiynoic acid

Structural Information

Molecular Formula
C18H28O2
SMILES
C#CCCC#CCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-4,7-17H2,(H,19,20)
InChIKey
CRHGIPODUYXPAD-UHFFFAOYSA-N
Compound name
octadeca-13,17-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

276.20892 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.216196 167.8
[M+Na]+ 299.198138 174.9
[M-H]- 275.201644 167.0
[M+NH4]+ 294.242743 178.3
[M+K]+ 315.172078 170.2
[M+H-H2O]+ 259.206180 154.0
[M+HCOO]- 321.207121 174.8
[M+CH3COO]- 335.222771 220.1
[M+Na-2H]- 297.183586 166.3
[M]+ 276.20837142 162.4
[M]- 276.20946858 162.4
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