CID 5311211

87893-55-8

Structural Information

Molecular Formula
C20H28O3
SMILES
CCCCC/C=C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1
InChIKey
VHRUMKCAEVRUBK-GODQJPCRSA-N
Compound name
(Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

658
References

1618
Patents

316.20386 Da
Monoisotopic Mass

5.0
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

literature stripe

Patent stripe

patents stripe