CID 122198248

Chebi:133796

Structural Information

Molecular Formula
C22H34O4
SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)OO
InChI
InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h5-8,11-14,16,19,21,25H,2-4,9-10,15,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-12-,19-16+/t21-/m0/s1
InChIKey
ISPMDQHJXOPONJ-RUPKWMQGSA-N
Compound name
(4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosa-4,7,10,13,15-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2457 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.252976 196.1
[M+Na]+ 385.234918 197.3
[M-H]- 361.238424 190.9
[M+NH4]+ 380.279523 193.6
[M+K]+ 401.208858 190.5
[M+H-H2O]+ 345.242960 189.2
[M+HCOO]- 407.243901 211.8
[M+CH3COO]- 421.259551 211.2
[M+Na-2H]- 383.220366 191.5
[M]+ 362.24515142 199.4
[M]- 362.24624858 199.4
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.