CID 146681094

11s-hpdha(1-)

Structural Information

Molecular Formula
C22H32O4
SMILES
CC/C=C\C/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCC(=O)O)OO
InChI
InChI=1S/C22H32O4/c1-2-3-4-5-6-7-9-12-15-18-21(26-25)19-16-13-10-8-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
InChIKey
HSHRTZVKQSPCGR-OUKOMXQNSA-N
Compound name
(4Z,7Z,9E,11S,13Z,16Z,19Z)-11-hydroperoxydocosa-4,7,9,13,16,19-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.23007 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 195.9
[M+Na]+ 383.21929 200.9
[M+NH4]+ 378.26389 192.6
[M+K]+ 399.19323 194.6
[M-H]- 359.22279 190.4
[M+Na-2H]- 381.20474 192.3
[M]+ 360.22952 194.2
[M]- 360.23062 194.2
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.