CID 5312942

9,11-octadecadiynoic acid, 8-oxo-

Structural Information

Molecular Formula
C18H26O3
SMILES
CCCCCCC#CC#CC(=O)CCCCCCC(=O)O
InChI
InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2-6,9-10,12-13,15-16H2,1H3,(H,20,21)
InChIKey
MNEYSZJSCYXZQM-UHFFFAOYSA-N
Compound name
8-oxooctadeca-9,11-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1882 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 171.7
[M+Na]+ 313.17742 178.7
[M-H]- 289.18092 170.9
[M+NH4]+ 308.22202 181.7
[M+K]+ 329.15136 174.4
[M+H-H2O]+ 273.18546 157.8
[M+HCOO]- 335.18640 178.3
[M+CH3COO]- 349.20205 220.9
[M+Na-2H]- 311.16287 169.2
[M]+ 290.18765 166.2
[M]- 290.18875 166.2
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

No patent data available for this compound.