CID 52921878

Tetranor-pgf1alpha

Structural Information

Molecular Formula
C16H28O5
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCC(=O)O)O)O)O
InChI
InChI=1S/C16H28O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h6-7,11-15,17-19H,2-5,8-10H2,1H3,(H,20,21)/b7-6+/t11-,12+,13+,14+,15-/m0/s1
InChIKey
NPXVWXIFJJRRLX-BFBQWKKPSA-N
Compound name
3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

300.19366 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.200936 175.4
[M+Na]+ 323.182878 178.3
[M-H]- 299.186384 172.3
[M+NH4]+ 318.227483 189.6
[M+K]+ 339.156818 174.3
[M+H-H2O]+ 283.190920 170.1
[M+HCOO]- 345.191861 188.6
[M+CH3COO]- 359.207511 196.7
[M+Na-2H]- 321.168326 169.6
[M]+ 300.19311142 173.6
[M]- 300.19420858 173.6
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