CID 122391292

Chebi:133991

Structural Information

Molecular Formula
C18H30O6
SMILES
CC[C@@H](/C=C/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO)OO
InChI
InChI=1S/C18H30O6/c1-2-16(23-21)12-8-6-7-10-14-17(24-22)13-9-4-3-5-11-15-18(19)20/h6-8,10,12,14,16-17,21-22H,2-5,9,11,13,15H2,1H3,(H,19,20)/b7-6-,12-8+,14-10+/t16-,17-/m0/s1
InChIKey
MFVHQYMRUDEPIO-NYOLHIHQSA-N
Compound name
(9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.20422 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.21150 186.8
[M+Na]+ 365.19344 188.1
[M-H]- 341.19694 180.8
[M+NH4]+ 360.23804 187.4
[M+K]+ 381.16738 184.3
[M+H-H2O]+ 325.20148 180.2
[M+HCOO]- 387.20242 195.2
[M+CH3COO]- 401.21807 204.7
[M+Na-2H]- 363.17889 182.6
[M]+ 342.20367 190.5
[M]- 342.20477 190.5
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.