CID 52921887

Chebi:137543

Structural Information

Molecular Formula
C20H32O6
SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO)OO
InChI
InChI=1S/C20H32O6/c1-2-3-9-13-18(25-23)14-10-7-5-4-6-8-11-15-19(26-24)16-12-17-20(21)22/h5-8,10-11,14-15,18-19,23-24H,2-4,9,12-13,16-17H2,1H3,(H,21,22)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1
InChIKey
PCIOUQYHTPPZEM-BVHTXILBSA-N
Compound name
(5S,6E,8Z,11Z,13E,15S)-5,15-dihydroperoxyicosa-6,8,11,13-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21988 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 194.1
[M+Na]+ 391.20910 197.4
[M+NH4]+ 386.25370 197.0
[M+K]+ 407.18304 196.7
[M-H]- 367.21260 190.5
[M+Na-2H]- 389.19455 189.3
[M]+ 368.21933 191.6
[M]- 368.22043 191.6
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.