CID 16757521

Cobiprostone

Structural Information

Molecular Formula
C21H34F2O5
SMILES
CC[C@H](C)CC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F
InChI
InChI=1S/C21H34F2O5/c1-3-14(2)13-20(22,23)21(27)11-10-16-15(17(24)12-18(16)28-21)8-6-4-5-7-9-19(25)26/h14-16,18,27H,3-13H2,1-2H3,(H,25,26)/t14-,15+,16+,18+,21+/m0/s1
InChIKey
SDDSJMXGJNWMJY-BRHAQHMBSA-N
Compound name
7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1717
Patents

404.23743 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.24471 200.5
[M+Na]+ 427.22665 203.2
[M+NH4]+ 422.27125 204.2
[M+K]+ 443.20059 200.1
[M-H]- 403.23015 195.8
[M+Na-2H]- 425.21210 196.7
[M]+ 404.23688 199.0
[M]- 404.23798 199.0
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