CID 10082491

(-)-12-hydroxy-9,10-dihydrojasmonic acid

Structural Information

Molecular Formula
C12H20O4
SMILES
C1CC(=O)[C@@H]([C@H]1CC(=O)O)CCCCCO
InChI
InChI=1S/C12H20O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h9-10,13H,1-8H2,(H,15,16)/t9-,10-/m1/s1
InChIKey
SXFKEAKOXUOQGN-NXEZZACHSA-N
Compound name
2-[(1R,2R)-2-(5-hydroxypentyl)-3-oxocyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

228.13615 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 154.0
[M+Na]+ 251.12537 159.0
[M-H]- 227.12887 154.0
[M+NH4]+ 246.16997 172.4
[M+K]+ 267.09931 156.4
[M+H-H2O]+ 211.13341 148.8
[M+HCOO]- 273.13435 172.4
[M+CH3COO]- 287.15000 185.6
[M+Na-2H]- 249.11082 152.9
[M]+ 228.13560 153.4
[M]- 228.13670 153.4
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