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]+ 343.211496 186.8
[M+Na]+ 365.193438 188.1
[M-H]- 341.196944 180.8
[M+NH4]+ 360.238043 187.4
[M+K]+ 381.167378 184.3
[M+H-H2O]+ 325.201480 180.2
[M+HCOO]- 387.202421 195.2
[M+CH3COO]- 401.218071 204.7
[M+Na-2H]- 363.178886 182.6
[M]+ 342.20367142 190.5
[M]- 342.20476858 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.