CID 9800148

Alprostadil ethyl ester

Structural Information

Molecular Formula
C22H38O5
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OCC)O)O
InChI
InChI=1S/C22H38O5/c1-3-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27-4-2/h14-15,17-19,21,23,25H,3-13,16H2,1-2H3/b15-14+/t17-,18+,19+,21+/m0/s1
InChIKey
LVDCZROIKIHUKJ-QZCLESEGSA-N
Compound name
ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

61
Patents

382.2719 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.279176 199.8
[M+Na]+ 405.261118 201.4
[M-H]- 381.264624 198.5
[M+NH4]+ 400.305723 212.1
[M+K]+ 421.235058 197.1
[M+H-H2O]+ 365.269160 193.3
[M+HCOO]- 427.270101 214.3
[M+CH3COO]- 441.285751 217.6
[M+Na-2H]- 403.246566 192.1
[M]+ 382.27135142 203.3
[M]- 382.27244858 203.3
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