CID 9800568

Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11alpha)-

Structural Information

Molecular Formula
C20H32F2O5
SMILES
CCCCC(C(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)(F)F
InChI
InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h14-15,17,24H,2-13H2,1H3,(H,26,27)/t14-,15-,17-/m1/s1
InChIKey
DBVFKLAGQHYVGQ-BFYDXBDKSA-N
Compound name
7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

226
References

35
Patents

390.22177 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.22905 194.6
[M+Na]+ 413.21099 197.4
[M-H]- 389.21449 191.1
[M+NH4]+ 408.25559 206.4
[M+K]+ 429.18493 193.3
[M+H-H2O]+ 373.21903 187.4
[M+HCOO]- 435.21997 206.1
[M+CH3COO]- 449.23562 218.7
[M+Na-2H]- 411.19644 188.1
[M]+ 390.22122 194.7
[M]- 390.22232 194.7
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