CID 52921913

8-epi-8-iso-lge2

Structural Information

Molecular Formula
C20H32O5
SMILES
CCCCC[C@@H](C=O)[C@H](/C=C/[C@@H](C/C=C\CCCC(=O)O)O)C(=O)C
InChI
InChI=1S/C20H32O5/c1-3-4-7-10-17(15-21)19(16(2)22)14-13-18(23)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18+,19+/m0/s1
InChIKey
KESUZKAIGAYGSL-WILRFSIMSA-N
Compound name
(5Z,8R,9E,11S,12R)-11-acetyl-12-formyl-8-hydroxyheptadeca-5,9-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]+ 353.23226 191.3
[M+Na]+ 375.21420 192.2
[M-H]- 351.21770 186.6
[M+NH4]+ 370.25880 193.5
[M+K]+ 391.18814 188.7
[M+H-H2O]+ 335.22224 184.9
[M+HCOO]- 397.22318 193.3
[M+CH3COO]- 411.23883 212.5
[M+Na-2H]- 373.19965 184.2
[M]+ 352.22443 194.4
[M]- 352.22553 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.