CID 9978917

Tafluprost acid

Structural Information

Molecular Formula
C22H28F2O5
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/C(COC2=CC=CC=C2)(F)F)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C22H28F2O5/c23-22(24,15-29-16-8-4-3-5-9-16)13-12-18-17(19(25)14-20(18)26)10-6-1-2-7-11-21(27)28/h1,3-6,8-9,12-13,17-20,25-26H,2,7,10-11,14-15H2,(H,27,28)/b6-1-,13-12+/t17-,18-,19+,20-/m1/s1
InChIKey
KIQXRQVVYTYYAZ-VKVYFNERSA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

266
Patents

410.1905 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19778 202.7
[M+Na]+ 433.17972 207.3
[M+NH4]+ 428.22432 204.5
[M+K]+ 449.15366 204.4
[M-H]- 409.18322 198.3
[M+Na-2H]- 431.16517 201.3
[M]+ 410.18995 201.3
[M]- 410.19105 201.3
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