CID 101677277

11e,17-octadecadien-9-ynoic acid

Structural Information

Molecular Formula
C18H28O2
SMILES
C=CCCCC/C=C/C#CCCCCCCCC(=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/h2,7-8H,1,3-6,11-17H2,(H,19,20)/b8-7+
InChIKey
PVLHKMGYBLUVEL-BQYQJAHWSA-N
Compound name
(11E)-octadeca-11,17-dien-9-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 168.7
[M+Na]+ 299.198138 174.4
[M-H]- 275.201644 165.7
[M+NH4]+ 294.242743 182.7
[M+K]+ 315.172078 168.8
[M+H-H2O]+ 259.206180 156.9
[M+HCOO]- 321.207121 182.4
[M+CH3COO]- 335.222771 205.4
[M+Na-2H]- 297.183586 167.9
[M]+ 276.20837142 166.5
[M]- 276.20946858 166.5
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

No patent data available for this compound.