CID 5280719

15-keto-prostaglandin e2

Structural Information

Molecular Formula
C20H30O5
SMILES
CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1
InChIKey
YRTJDWROBKPZNV-KMXMBPPJSA-N
Compound name
(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

44
References

291
Patents

350.20932 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 189.1
[M+Na]+ 373.19854 194.0
[M+NH4]+ 368.24314 191.7
[M+K]+ 389.17248 191.1
[M-H]- 349.20204 185.4
[M+Na-2H]- 371.18399 185.8
[M]+ 350.20877 187.9
[M]- 350.20987 187.9
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