CID 71380416

Ketoisanic acid

Structural Information

Molecular Formula
C18H24O3
SMILES
C=CCCCCC#CC#CC(=O)CCCCCCC(=O)O
InChI
InChI=1S/C18H24O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2H,1,3-6,9-10,12-13,15-16H2,(H,20,21)
InChIKey
SSLASXCMMXZERF-UHFFFAOYSA-N
Compound name
8-oxooctadec-17-en-9,11-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.17255 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17983 172.5
[M+Na]+ 311.16177 179.7
[M-H]- 287.16527 171.7
[M+NH4]+ 306.20637 182.5
[M+K]+ 327.13571 174.9
[M+H-H2O]+ 271.16981 158.6
[M+HCOO]- 333.17075 179.2
[M+CH3COO]- 347.18640 220.3
[M+Na-2H]- 309.14722 169.8
[M]+ 288.17200 166.5
[M]- 288.17310 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.