CID 5283196

15s-hpepe

Structural Information

Molecular Formula
C20H30O4
SMILES
CC/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO
InChI
InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+
InChIKey
FPMFSFWYWZLDKP-XWJJKCKWSA-N
Compound name
(5Z,8Z,11Z,13E,17Z)-15-hydroperoxyicosa-5,8,11,13,17-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
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 187.3
[M+Na]+ 357.20364 189.4
[M-H]- 333.20714 182.6
[M+NH4]+ 352.24824 199.6
[M+K]+ 373.17758 183.1
[M+H-H2O]+ 317.21168 180.9
[M+HCOO]- 379.21262 203.7
[M+CH3COO]- 393.22827 205.2
[M+Na-2H]- 355.18909 183.7
[M]+ 334.21387 190.0
[M]- 334.21497 190.0
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