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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	295.226756	176.4
[M+Na]+	317.208698	180.4
[M-H]-	293.212204	177.1
[M+NH4]+	312.253303	193.0
[M+K]+	333.182638	176.5
[M+H-H2O]+	277.216740	170.0
[M+HCOO]-	339.217681	195.6
[M+CH3COO]-	353.233331	203.6
[M+Na-2H]-	315.194146	173.5
[M]+	294.21893142	179.9
[M]-	294.22002858	179.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe