CID 6436047

Eptaloprost

Structural Information

Molecular Formula
C24H34O5
SMILES
CCC#CC[C@H](C)[C@@H](C#C[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/COCCCC(=O)O)/C2)O)O
InChI
InChI=1S/C24H34O5/c1-3-4-5-7-17(2)22(25)10-9-20-21-15-18(14-19(21)16-23(20)26)11-13-29-12-6-8-24(27)28/h11,17,19-23,25-26H,3,6-8,12-16H2,1-2H3,(H,27,28)/b18-11+/t17-,19-,20+,21-,22+,23+/m0/s1
InChIKey
MAUUNYHAXGTMMQ-AMXXQSRZSA-N
Compound name
4-[(2E)-2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

399
Patents

402.24063 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 201.9
[M+Na]+ 425.22985 209.0
[M-H]- 401.23335 201.1
[M+NH4]+ 420.27445 210.9
[M+K]+ 441.20379 199.9
[M+H-H2O]+ 385.23789 188.5
[M+HCOO]- 447.23883 203.5
[M+CH3COO]- 461.25448 230.2
[M+Na-2H]- 423.21530 193.1
[M]+ 402.24008 192.9
[M]- 402.24118 192.9
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.