CID 5497123

13-hpot

Structural Information

Molecular Formula
C18H30O4
SMILES
CC/C=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/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1
InChIKey
UYQGVDXDXBAABN-FQSPHKRJSA-N
Compound name
(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

127
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

literature stripe

Patent stripe

patents stripe