CID 102438750

Chebi:133989

Structural Information

Molecular Formula
C18H30O4
SMILES
CC/C=C\C/C=C\[C@H](/C=C\CCCCCCCC(=O)O)OO
InChI
InChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h3-4,11-12,14-15,17,21H,2,5-10,13,16H2,1H3,(H,19,20)/b4-3-,14-11-,15-12-/t17-/m1/s1
InChIKey
RYAKCZURVOCRAI-TYAFUOHSSA-N
Compound name
(9Z,11S,12Z,15Z)-11-hydroperoxyoctadeca-9,12,15-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 181.1
[M+Na]+ 333.20364 186.8
[M+NH4]+ 328.24824 184.1
[M+K]+ 349.17758 181.0
[M-H]- 309.20714 176.6
[M+Na-2H]- 331.18909 178.8
[M]+ 310.21387 179.9
[M]- 310.21497 179.9
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.