CID 16061073

(9r,13r)-10-oxo-11-phytoenoic acid

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCC[C@@H]1C=CC(=O)[C@@H]1CCCCCCCC(=O)O
InChI
InChI=1S/C18H30O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h13-16H,2-12H2,1H3,(H,20,21)/t15-,16-/m1/s1
InChIKey
WKABMUFTMQMEAJ-HZPDHXFCSA-N
Compound name
8-[(1R,5R)-2-oxo-5-pentylcyclopent-3-en-1-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

294.21948 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 176.4
[M+Na]+ 317.20870 180.4
[M-H]- 293.21220 177.1
[M+NH4]+ 312.25330 193.0
[M+K]+ 333.18264 176.5
[M+H-H2O]+ 277.21674 170.0
[M+HCOO]- 339.21768 195.6
[M+CH3COO]- 353.23333 203.6
[M+Na-2H]- 315.19415 173.5
[M]+ 294.21893 179.9
[M]- 294.22003 179.9
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