CID 5311100

Fluprostenol

Structural Information

Molecular Formula
C23H29F3O6
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
InChIKey
WWSWYXNVCBLWNZ-QIZQQNKQSA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

105
References

2958
Patents

458.19162 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.19890 212.4
[M+Na]+ 481.18084 214.7
[M+NH4]+ 476.22544 212.2
[M+K]+ 497.15478 213.3
[M-H]- 457.18434 205.5
[M+Na-2H]- 479.16629 208.4
[M]+ 458.19107 209.8
[M]- 458.19217 209.8
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