CID 5283195

12-hpepe(1-)

Structural Information

Molecular Formula
C20H30O4
SMILES
CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO
InChI
InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
InChIKey
HDMYXONNVAOHFR-UOLHMMFFSA-N
Compound name
(5Z,8Z,10E,12S,14Z,17Z)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

334.21442 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 188.2
[M+Na]+ 357.20364 193.6
[M+NH4]+ 352.24824 188.3
[M+K]+ 373.17758 187.1
[M-H]- 333.20714 183.1
[M+Na-2H]- 355.18909 185.2
[M]+ 334.21387 186.7
[M]- 334.21497 186.7
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

No patent data available for this compound.