CID 9547328

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

Structural Information

Molecular Formula
C27H31F7O2
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)F)O)C
InChI
InChI=1S/C27H31F7O2/c1-16(6-4-13-25(36,26(29,30)31)27(32,33)34)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(35)15-23(28)17(19)2/h8-10,16,20,22-23,35-36H,2,5-7,11-12,14-15H2,1,3H3/b18-8+,19-9-/t16-,20-,22+,23+,24-/m1/s1
InChIKey
YPRINIPOAYJRRI-GGYAEFIASA-N
Compound name
(1R,3Z,5S)-3-[(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]-5-fluoro-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.22125 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.22853 222.0
[M+Na]+ 543.21047 228.8
[M-H]- 519.21397 215.2
[M+NH4]+ 538.25507 230.4
[M+K]+ 559.18441 216.9
[M+H-H2O]+ 503.21851 207.1
[M+HCOO]- 565.21945 216.0
[M+CH3COO]- 579.23510 240.2
[M+Na-2H]- 541.19592 213.8
[M]+ 520.22070 200.7
[M]- 520.22180 200.7
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.