CID 9547330

(5z,7e)-(1s,3r)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19),16-cholestatetraen-23-yne-1,3,25-triol

Structural Information

Molecular Formula
C27H32F6O3
SMILES
C[C@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H32F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-10,16,20,22-23,34-36H,2,5-7,11-12,14-15H2,1,3H3/b18-8+,19-9-/t16-,20-,22+,23+,24-/m1/s1
InChIKey
WVQFESJNOSYLJI-GGYAEFIASA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2256 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.23288 223.8
[M+Na]+ 541.21482 230.0
[M-H]- 517.21832 216.9
[M+NH4]+ 536.25942 231.7
[M+K]+ 557.18876 218.6
[M+H-H2O]+ 501.22286 210.1
[M+HCOO]- 563.22380 217.5
[M+CH3COO]- 577.23945 237.8
[M+Na-2H]- 539.20027 216.0
[M]+ 518.22505 203.4
[M]- 518.22615 203.4
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.