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]+ 339.252976 190.3
[M+Na]+ 361.234918 191.6
[M-H]- 337.238424 185.3
[M+NH4]+ 356.279523 202.4
[M+K]+ 377.208858 186.5
[M+H-H2O]+ 321.242960 183.5
[M+HCOO]- 383.243901 206.2
[M+CH3COO]- 397.259551 208.1
[M+Na-2H]- 359.220366 186.6
[M]+ 338.24515142 194.5
[M]- 338.24624858 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.