CID 9547338

(7e)-(3s)-6,19-epidioxy-26,26,26,27,27,27-hexafluoro-9,10-seco-5(10),7-cholestadiene-3,25-diol

Structural Information

Molecular Formula
C27H38F6O4
SMILES
C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C3C4=C(CC[C@@H](C4)O)COO3)C
InChI
InChI=1S/C27H38F6O4/c1-16(5-3-12-25(35,26(28,29)30)27(31,32)33)21-9-10-22-17(6-4-11-24(21,22)2)13-23-20-14-19(34)8-7-18(20)15-36-37-23/h13,16,19,21-23,34-35H,3-12,14-15H2,1-2H3/b17-13+/t16-,19+,21-,22+,23?,24-/m1/s1
InChIKey
PZXHPUCNJAGWRH-YVUUEZKQSA-N
Compound name
(6S)-4-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,4,5,6,7,8-hexahydro-2,3-benzodioxin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.26746 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.27474 230.6
[M+Na]+ 563.25668 231.7
[M-H]- 539.26018 226.6
[M+NH4]+ 558.30128 237.1
[M+K]+ 579.23062 227.5
[M+H-H2O]+ 523.26472 220.8
[M+HCOO]- 585.26566 223.0
[M+CH3COO]- 599.28131 242.9
[M+Na-2H]- 561.24213 226.4
[M]+ 540.26691 216.4
[M]- 540.26801 216.4
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.