CID 53481368

5(6)-epoxy prostaglandin e1

Structural Information

Molecular Formula
C20H32O6
SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H](CC(=O)[C@H]1CC2C(O2)CCCC(=O)O)O)O
InChI
InChI=1S/C20H32O6/c1-2-3-4-6-13(21)9-10-14-15(17(23)12-16(14)22)11-19-18(26-19)7-5-8-20(24)25/h9-10,13-16,18-19,21-22H,2-8,11-12H2,1H3,(H,24,25)/b10-9+/t13-,14-,15-,16-,18?,19?/m0/s1
InChIKey
CBOBGOJUDRNUHE-HHECASJMSA-N
Compound name
4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

368.21988 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 186.6
[M+Na]+ 391.20910 193.3
[M+NH4]+ 386.25370 190.3
[M+K]+ 407.18304 193.4
[M-H]- 367.21260 192.6
[M+Na-2H]- 389.19455 186.5
[M]+ 368.21933 189.7
[M]- 368.22043 189.7
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