CID 52921932

5-epi-5-iso-lgd2

Structural Information

Molecular Formula
C20H32O5
SMILES
CCCCC/C=C\C[C@H]([C@H](/C=C/[C@@H](CCCC(=O)O)O)C=O)C(=O)C
InChI
InChI=1S/C20H32O5/c1-3-4-5-6-7-8-11-19(16(2)22)17(15-21)13-14-18(23)10-9-12-20(24)25/h7-8,13-15,17-19,23H,3-6,9-12H2,1-2H3,(H,24,25)/b8-7-,14-13+/t17-,18-,19+/m1/s1
InChIKey
HFMAGYDCADKGBI-GJXUSZJUSA-N
Compound name
(5R,6E,8S,9R,11Z)-9-acetyl-8-formyl-5-hydroxyheptadeca-6,11-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
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]+ 353.232256 191.3
[M+Na]+ 375.214198 192.2
[M-H]- 351.217704 186.6
[M+NH4]+ 370.258803 193.5
[M+K]+ 391.188138 188.7
[M+H-H2O]+ 335.222240 184.9
[M+HCOO]- 397.223181 193.3
[M+CH3COO]- 411.238831 212.5
[M+Na-2H]- 373.199646 184.2
[M]+ 352.22443142 194.4
[M]- 352.22552858 194.4
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.