CID 5282870

13s-hpotre(gamma)

Structural Information

Molecular Formula
C18H30O4
SMILES
CCCCCC(/C=C/C=C\C/C=C\CCCCC(=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/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+
InChIKey
LYFGXCQTRBQQMX-YSHIPJNPSA-N
Compound name
(6Z,9Z,11E)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.21442 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.221696 181.5
[M+Na]+ 333.203638 183.7
[M-H]- 309.207144 176.9
[M+NH4]+ 328.248243 194.7
[M+K]+ 349.177578 179.0
[M+H-H2O]+ 293.211680 175.1
[M+HCOO]- 355.212621 198.1
[M+CH3COO]- 369.228271 202.1
[M+Na-2H]- 331.189086 178.8
[M]+ 310.21387142 184.9
[M]- 310.21496858 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

patents stripe