CID 5280889

6-ketoprostaglandin e1

Structural Information

Molecular Formula
C20H32O6
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)O)O
InChI
InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1
InChIKey
ROUDCKODIMKLNO-CTBSXBMHSA-N
Compound name
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

107
References

285
Patents

368.21988 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 192.1
[M+Na]+ 391.20910 195.5
[M+NH4]+ 386.25370 193.9
[M+K]+ 407.18304 194.5
[M-H]- 367.21260 187.4
[M+Na-2H]- 389.19455 187.6
[M]+ 368.21933 190.3
[M]- 368.22043 190.3
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