CID 9547329

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

Structural Information

Molecular Formula
C27H32F6O2
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](CCC3=C)O)C
InChI
InChI=1S/C27H32F6O2/c1-17-8-11-21(34)16-20(17)10-9-19-7-5-14-24(3)22(12-13-23(19)24)18(2)6-4-15-25(35,26(28,29)30)27(31,32)33/h9-10,12,18,21,23,34-35H,1,5-8,11,13-14,16H2,2-3H3/b19-9+,20-10-/t18-,21+,23+,24-/m1/s1
InChIKey
NOBBWSSRJIMZOR-NXNMRTBWSA-N
Compound name
(1S,3Z)-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]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.23065 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.23793 221.4
[M+Na]+ 525.21987 227.5
[M-H]- 501.22337 215.4
[M+NH4]+ 520.26447 230.3
[M+K]+ 541.19381 215.6
[M+H-H2O]+ 485.22791 206.9
[M+HCOO]- 547.22885 216.3
[M+CH3COO]- 561.24450 236.7
[M+Na-2H]- 523.20532 213.9
[M]+ 502.23010 200.9
[M]- 502.23120 200.9
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.