CID 155290233

(z)-isopropyl 7-((1r,2r,3r,5s)-3,5-dihydroxy-2-((e)-3,3,4-trifluoro-4-phenoxybut-1-en-1-yl)cyclopentyl)hept-5-enoate

Structural Information

Molecular Formula
C25H33F3O5
SMILES
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/C(C(OC2=CC=CC=C2)F)(F)F)O)O
InChI
InChI=1S/C25H33F3O5/c1-17(2)32-23(31)13-9-4-3-8-12-19-20(22(30)16-21(19)29)14-15-25(27,28)24(26)33-18-10-6-5-7-11-18/h3,5-8,10-11,14-15,17,19-22,24,29-30H,4,9,12-13,16H2,1-2H3/b8-3-,15-14+/t19-,20-,21+,22-,24?/m1/s1
InChIKey
WFTQLAQLCNOFBE-DKEWTONYSA-N
Compound name
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3,3,4-trifluoro-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.228 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.23528 214.4
[M+Na]+ 493.21722 216.1
[M-H]- 469.22072 212.6
[M+NH4]+ 488.26182 222.5
[M+K]+ 509.19116 210.8
[M+H-H2O]+ 453.22526 204.7
[M+HCOO]- 515.22620 223.6
[M+CH3COO]- 529.24185 230.7
[M+Na-2H]- 491.20267 205.7
[M]+ 470.22745 211.7
[M]- 470.22855 211.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.