CID 16061104

112839-31-3

Structural Information

Molecular Formula
C20H28O3
SMILES
CCCCC/C=C/C=C\1/C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H28O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-/m1/s1
InChIKey
BHHHGDAJJMEHST-NBIYZLHXSA-N
Compound name
(Z)-7-[(1R,2Z)-2-[(E)-oct-2-enylidene]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

316.20386 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 183.2
[M+Na]+ 339.19308 190.6
[M+NH4]+ 334.23768 187.5
[M+K]+ 355.16702 184.9
[M-H]- 315.19658 181.5
[M+Na-2H]- 337.17853 182.7
[M]+ 316.20331 183.2
[M]- 316.20441 183.2
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

patents stripe