CID 132472310

Chebi:140381

Structural Information

Molecular Formula
C22H34O6
SMILES
CC/C=C\CC(/C=C/C=C\C/C=C\C=C\C(CCCCCC(=O)O)OO)OO
InChI
InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)16-11-7-5-4-6-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3,5-8,10-12,16-17,20-21,25-26H,2,4,9,13-15,18-19H2,1H3,(H,23,24)/b7-5-,8-6-,10-3-,16-11+,17-12+
InChIKey
SRKAMEOZEBOPRP-GDVQGPIFSA-N
Compound name
(8E,10Z,13Z,15E,19Z)-7,17-dihydroperoxydocosa-8,10,13,15,19-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

394.23553 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.24281 201.4
[M+Na]+ 417.22475 201.8
[M-H]- 393.22825 192.5
[M+NH4]+ 412.26935 198.2
[M+K]+ 433.19869 195.8
[M+H-H2O]+ 377.23279 194.4
[M+HCOO]- 439.23373 205.7
[M+CH3COO]- 453.24938 213.7
[M+Na-2H]- 415.21020 195.4
[M]+ 394.23498 195.5
[M]- 394.23608 195.5
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.