CID 131840056

11-epi-8-a2-isop

Structural Information

Molecular Formula
C20H30O4
SMILES
CCCCC[C@@H]1C=CC(=O)[C@H]1/C=C/[C@H](C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H30O4/c1-2-3-6-9-16-12-15-19(22)18(16)14-13-17(21)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17+,18+/m1/s1
InChIKey
WCMBVZNXINALLE-FZTCNJBPSA-N
Compound name
(5Z,8S,9E)-8-hydroxy-10-[(1S,5R)-2-oxo-5-pentylcyclopent-3-en-1-yl]deca-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.21442 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 186.6
[M+Na]+ 357.20364 189.6
[M-H]- 333.20714 185.8
[M+NH4]+ 352.24824 200.7
[M+K]+ 373.17758 184.3
[M+H-H2O]+ 317.21168 180.2
[M+HCOO]- 379.21262 203.2
[M+CH3COO]- 393.22827 207.1
[M+Na-2H]- 355.18909 181.1
[M]+ 334.21387 188.2
[M]- 334.21497 188.2
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.