CID 9844822

Remiprostol

Structural Information

Molecular Formula
C25H36O5
SMILES
CC(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC/C=C\CCC(=O)OC)O)(/C=C/C2=CCCC2)O
InChI
InChI=1S/C25H36O5/c1-25(29,17-15-19-10-7-8-11-19)16-9-13-21-20(22(26)18-23(21)27)12-5-3-4-6-14-24(28)30-2/h3-4,9-10,13,15,17,20-21,23,27,29H,5-8,11-12,14,16,18H2,1-2H3/b4-3-,13-9+,17-15+/t20-,21-,23-,25?/m1/s1
InChIKey
ZZVPHCPLTZTOBC-XBFCOAIZSA-N
Compound name
methyl (Z)-7-[(1R,2R,3R)-2-[(1E,5E)-6-(cyclopenten-1-yl)-4-hydroxy-4-methylhexa-1,5-dienyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

252
Patents

416.2563 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.26358 208.3
[M+Na]+ 439.24552 209.8
[M-H]- 415.24902 210.4
[M+NH4]+ 434.29012 220.7
[M+K]+ 455.21946 203.8
[M+H-H2O]+ 399.25356 202.4
[M+HCOO]- 461.25450 222.3
[M+CH3COO]- 475.27015 219.4
[M+Na-2H]- 437.23097 200.8
[M]+ 416.25575 208.1
[M]- 416.25685 208.1
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.