CID 6436100

Nileprost

Structural Information

Molecular Formula
C22H33NO5
SMILES
CCCCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C(/CCCC(=O)O)\C#N)/O2)O)O
InChI
InChI=1S/C22H33NO5/c1-3-4-6-14(2)18(24)10-9-16-17-11-20(28-21(17)12-19(16)25)15(13-23)7-5-8-22(26)27/h9-10,14,16-19,21,24-25H,3-8,11-12H2,1-2H3,(H,26,27)/b10-9+,20-15+/t14?,16-,17-,18-,19-,21+/m1/s1
InChIKey
OJIGXQJDLFUVFM-MBLRWRSDSA-N
Compound name
(5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

265
Patents

391.23587 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.243146 200.8
[M+Na]+ 414.225088 204.8
[M-H]- 390.228594 200.0
[M+NH4]+ 409.269693 211.9
[M+K]+ 430.199028 199.3
[M+H-H2O]+ 374.233130 189.5
[M+HCOO]- 436.234071 207.9
[M+CH3COO]- 450.249721 225.3
[M+Na-2H]- 412.210536 192.3
[M]+ 391.23532142 194.9
[M]- 391.23641858 194.9
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.