CID 86289454

12(s)-hpe(5,8,10)tre(1-)

Structural Information

Molecular Formula
C20H34O4
SMILES
CCCCCCCC[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO
InChI
InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-9,11,14,17,19,23H,2-6,10,12-13,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,17-14+/t19-/m0/s1
InChIKey
ZLHPNDMOGUYMCS-JSHAMEQDSA-N
Compound name
(5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.2457 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.25298 190.3
[M+Na]+ 361.23492 191.6
[M-H]- 337.23842 185.3
[M+NH4]+ 356.27952 202.4
[M+K]+ 377.20886 186.5
[M+H-H2O]+ 321.24296 183.5
[M+HCOO]- 383.24390 206.2
[M+CH3COO]- 397.25955 208.1
[M+Na-2H]- 359.22037 186.6
[M]+ 338.24515 194.5
[M]- 338.24625 194.5
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.