CID 52921885

13,14-dihydro-15-keto-lxa4

Structural Information

Molecular Formula
C20H32O5
SMILES
CCCCCC(=O)CC/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O
InChI
InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t18-,19+/m1/s1
InChIKey
FPRPRBFSKMFXRV-JWVNNVTNSA-N
Compound name
(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

352.22498 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.23226 192.2
[M+Na]+ 375.21420 192.8
[M-H]- 351.21770 185.9
[M+NH4]+ 370.25880 189.8
[M+K]+ 391.18814 187.9
[M+H-H2O]+ 335.22224 185.8
[M+HCOO]- 397.22318 194.2
[M+CH3COO]- 411.23883 208.7
[M+Na-2H]- 373.19965 185.6
[M]+ 352.22443 193.8
[M]- 352.22553 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.