CID 5280730

13s-hydroperoxy-9z,11e,14z-octadecatrienoic acid

Structural Information

Molecular Formula
C18H30O4
SMILES
CCC/C=C\[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
InChI
InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/b9-7-,14-11-,15-12+/t17-/m0/s1
InChIKey
UKAYSZOBJMGOTG-NVZNDERGSA-N
Compound name
(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 181.5
[M+Na]+ 333.20364 183.7
[M-H]- 309.20714 176.9
[M+NH4]+ 328.24824 194.7
[M+K]+ 349.17758 179.0
[M+H-H2O]+ 293.21168 175.1
[M+HCOO]- 355.21262 198.1
[M+CH3COO]- 369.22827 202.1
[M+Na-2H]- 331.18909 178.8
[M]+ 310.21387 184.9
[M]- 310.21497 184.9
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.