CID 6449794

Tetranor-pge1

Structural Information

Molecular Formula
C16H26O5
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCC(=O)O)O)O
InChI
InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h6-7,11-14,17-18H,2-5,8-10H2,1H3,(H,20,21)/b7-6+/t11-,12+,13+,14+/m0/s1
InChIKey
FPTFFTMXBKQFKC-JZKKULJYSA-N
Compound name
3-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

70
Patents

298.178 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.18528 173.4
[M+Na]+ 321.16722 177.1
[M-H]- 297.17072 171.7
[M+NH4]+ 316.21182 188.3
[M+K]+ 337.14116 173.3
[M+H-H2O]+ 281.17526 168.1
[M+HCOO]- 343.17620 188.3
[M+CH3COO]- 357.19185 198.2
[M+Na-2H]- 319.15267 168.1
[M]+ 298.17745 172.8
[M]- 298.17855 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe