CID 52921887

5s,15s-dihpete

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
2
Annotation Hits

7
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 194.2
[M+Na]+ 391.20910 195.0
[M-H]- 367.21260 187.9
[M+NH4]+ 386.25370 192.8
[M+K]+ 407.18304 190.1
[M+H-H2O]+ 351.21714 187.4
[M+HCOO]- 413.21808 200.5
[M+CH3COO]- 427.23373 209.2
[M+Na-2H]- 389.19455 189.0
[M]+ 368.21933 197.9
[M]- 368.22043 197.9
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.