CID 6444125

5,6-dihydroxyprostaglandin e1

Structural Information

Molecular Formula
C20H34O7
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(C(CCCC(=O)O)O)O)O)O
InChI
InChI=1S/C20H34O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-17,19,21-23,25H,2-8,11-12H2,1H3,(H,26,27)/b10-9+/t13-,14+,15+,16?,17+,19?/m0/s1
InChIKey
WHDGPBGXORYVJU-ZQTGKMASSA-N
Compound name
5,6-dihydroxy-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

386.23044 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.23772 196.3
[M+Na]+ 409.21966 196.4
[M-H]- 385.22316 191.1
[M+NH4]+ 404.26426 205.7
[M+K]+ 425.19360 192.9
[M+H-H2O]+ 369.22770 190.6
[M+HCOO]- 431.22864 205.2
[M+CH3COO]- 445.24429 212.0
[M+Na-2H]- 407.20511 186.2
[M]+ 386.22989 195.0
[M]- 386.23099 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.