CID 5283057

15-methyl-15s-prostaglandin e1

Structural Information

Molecular Formula
C21H36O5
SMILES
CCCCC[C@@](C)(/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
InChI
InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1
InChIKey
OMNFCPCBKCERJP-XBZFKEOQSA-N
Compound name
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

5
Patents

368.2563 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.26358 193.7
[M+Na]+ 391.24552 197.7
[M+NH4]+ 386.29012 196.2
[M+K]+ 407.21946 195.6
[M-H]- 367.24902 189.5
[M+Na-2H]- 389.23097 190.2
[M]+ 368.25575 192.3
[M]- 368.25685 192.3
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