CID 13291615

13(s)-hpode methyl ester

Structural Information

Molecular Formula
C19H34O4
SMILES
CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)OC)OO
InChI
InChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-,16-13+/t18-/m0/s1
InChIKey
WWBBEXJQOOTEIL-QGWXGPBYSA-N
Compound name
methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

326.2457 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.25298 185.7
[M+Na]+ 349.23492 191.7
[M+NH4]+ 344.27952 189.2
[M+K]+ 365.20886 185.4
[M-H]- 325.23842 182.0
[M+Na-2H]- 347.22037 183.9
[M]+ 326.24515 184.9
[M]- 326.24625 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

literature stripe

Patent stripe

patents stripe