CID 5280887

15-keto-pgf2alpha

Structural Information

Molecular Formula
C20H32O5
SMILES
CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O
InChI
InChI=1S/C20H32O5/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/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1
InChIKey
LOLJEILMPWPILA-AMFHKTBMSA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

44
References

271
Patents

352.22498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.23226 190.4
[M+Na]+ 375.21420 194.6
[M+NH4]+ 370.25880 192.8
[M+K]+ 391.18814 192.1
[M-H]- 351.21770 186.4
[M+Na-2H]- 373.19965 186.5
[M]+ 352.22443 189.0
[M]- 352.22553 189.0
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