CID 6246154

Coronaric acid

Structural Information

Molecular Formula
C18H32O3
SMILES
CCCCC/C=C\CC1C(O1)CCCCCCCC(=O)O
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-
InChIKey
FBUKMFOXMZRGRB-YFHOEESVSA-N
Compound name
8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

45
References

566
Patents

296.23514 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.24242 171.4
[M+Na]+ 319.22436 180.9
[M+NH4]+ 314.26896 177.2
[M+K]+ 335.19830 176.1
[M-H]- 295.22786 178.5
[M+Na-2H]- 317.20981 174.6
[M]+ 296.23459 175.6
[M]- 296.23569 175.6
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