CID 166641770

(5z)-7-((1r,2r,3r,5s)-5-hydroxy-3-((tetrahydro-2h-pyran-2-yl)oxy)-2-((1e,3r)-3-((tetrahydro-2h-pyran-2-yl)oxy)-4-(3-(trifluoromethyl)phenoxy)-1-buten-1-yl)cyclopentyl)-5-heptenoic acid 1-methylethyl ester

Structural Information

Molecular Formula
C36H51F3O8
SMILES
CC(C)OC(=O)CCC/C=C/C[C@H]1[C@H](C[C@H]([C@@H]1C=C[C@H](COC2=CC=CC(=C2)C(F)(F)F)OC3CCCCO3)OC4CCCCO4)O
InChI
InChI=1S/C36H51F3O8/c1-25(2)45-33(41)15-6-4-3-5-14-29-30(32(23-31(29)40)47-35-17-8-10-21-43-35)19-18-28(46-34-16-7-9-20-42-34)24-44-27-13-11-12-26(22-27)36(37,38)39/h3,5,11-13,18-19,22,25,28-32,34-35,40H,4,6-10,14-17,20-21,23-24H2,1-2H3/b5-3+,19-18?/t28-,29-,30-,31+,32-,34?,35?/m1/s1
InChIKey
JJYFMKFINDTPGC-NIDYAAHHSA-N
Compound name
propan-2-yl (E)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.3536 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.36088 263.5
[M+Na]+ 691.34282 257.5
[M-H]- 667.34632 267.3
[M+NH4]+ 686.38742 259.7
[M+K]+ 707.31676 255.9
[M+H-H2O]+ 651.35086 251.2
[M+HCOO]- 713.35180 263.0
[M+CH3COO]- 727.36745 267.2
[M+Na-2H]- 689.32827 250.6
[M]+ 668.35305 258.7
[M]- 668.35415 258.7
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.