CID 6917951

Beraprost

Structural Information

Molecular Formula
C24H30O5
SMILES
CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C3=CC=CC(=C3O2)CCCC(=O)O)O)O
InChI
InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15?,17-,19+,20+,21-,23-/m0/s1
InChIKey
CTPOHARTNNSRSR-APJZLKAGSA-N
Compound name
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

424
References

16872
Patents

398.20932 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21660 195.2
[M+Na]+ 421.19854 201.4
[M+NH4]+ 416.24314 196.4
[M+K]+ 437.17248 197.3
[M-H]- 397.20204 186.5
[M+Na-2H]- 419.18399 188.9
[M]+ 398.20877 192.3
[M]- 398.20987 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