CID 131769824

15-hydroperoxyeicosa-8z,11z,13e-trienoate

Structural Information

Molecular Formula
C20H34O4
SMILES
CCCCCC(/C=C/C=C\C/C=C\CCCCCCC(=O)O)OO
InChI
InChI=1S/C20H34O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,9,11,14,17,19,23H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,11-9-,17-14+
InChIKey
IUXBNSNRPLXHER-RHDCIPCHSA-N
Compound name
(8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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

literature stripe

Patent stripe

patents stripe