CID 131840329

15r-hydroxy-12s,14r-dioxolane-5z,8z,10e-eicosatrienoic acid

Structural Information

Molecular Formula
C20H32O5
SMILES
CCCCC[C@H]([C@H]1C[C@H](OO1)/C=C/C=C\C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H32O5/c1-2-3-10-14-18(21)19-16-17(24-25-19)13-11-8-6-4-5-7-9-12-15-20(22)23/h5-8,11,13,17-19,21H,2-4,9-10,12,14-16H2,1H3,(H,22,23)/b7-5-,8-6-,13-11+/t17-,18-,19-/m1/s1
InChIKey
CDWJBOQZSFGMHZ-RWGFGENBSA-N
Compound name
(5Z,8Z,10E)-11-[(3S,5R)-5-[(1R)-1-hydroxyhexyl]dioxolan-3-yl]undeca-5,8,10-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.22498 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.23226 193.7
[M+Na]+ 375.21420 195.0
[M-H]- 351.21770 193.4
[M+NH4]+ 370.25880 204.1
[M+K]+ 391.18814 191.9
[M+H-H2O]+ 335.22224 187.2
[M+HCOO]- 397.22318 207.3
[M+CH3COO]- 411.23883 208.3
[M+Na-2H]- 373.19965 189.9
[M]+ 352.22443 196.1
[M]- 352.22553 196.1
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.