CID 5280720

13(s)-hpode

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
InChI
InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1
InChIKey
JDSRHVWSAMTSSN-IRQZEAMPSA-N
Compound name
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

178
References

543
Patents

312.23007 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 181.8
[M+Na]+ 335.21929 187.4
[M+NH4]+ 330.26389 185.0
[M+K]+ 351.19323 181.7
[M-H]- 311.22279 177.5
[M+Na-2H]- 333.20474 179.6
[M]+ 312.22952 180.7
[M]- 312.23062 180.7
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