CID 5283084

64700-71-6

Structural Information

Molecular Formula
C18H30O6
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCC(=O)O)O)O)O
InChI
InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)/b8-6+/t12-,14+,15+,16+,17-/m0/s1
InChIKey
DNKGWNLXBRCUCF-NLOSNHEGSA-N
Compound name
5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

202
References

100
Patents

342.20422 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.21150 185.1
[M+Na]+ 365.19344 187.0
[M-H]- 341.19694 181.7
[M+NH4]+ 360.23804 197.3
[M+K]+ 381.16738 183.3
[M+H-H2O]+ 325.20148 179.6
[M+HCOO]- 387.20242 197.0
[M+CH3COO]- 401.21807 205.0
[M+Na-2H]- 363.17889 177.4
[M]+ 342.20367 184.2
[M]- 342.20477 184.2
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

No patent data available for this compound.