CID 9547339

(5z,7e)-(1s,3r)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol

Structural Information

Molecular Formula
C27H38F6O3
SMILES
C[C@H](CCC(C(C(F)(F)F)C(F)(F)F)O)[C@H]1CC[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/C27H38F6O3/c1-15(6-11-22(35)24(26(28,29)30)27(31,32)33)20-9-10-21-17(5-4-12-25(20,21)3)7-8-18-13-19(34)14-23(36)16(18)2/h7-8,15,19-24,34-36H,2,4-6,9-14H2,1,3H3/b17-7+,18-8-/t15-,19-,20-,21+,22?,23+,25-/m1/s1
InChIKey
ZYXIQECYCPWNAB-USUCBHPASA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-5-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2725 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.27978 226.2
[M+Na]+ 547.26172 227.1
[M-H]- 523.26522 219.0
[M+NH4]+ 542.30632 234.7
[M+K]+ 563.23566 219.5
[M+H-H2O]+ 507.26976 217.6
[M+HCOO]- 569.27070 220.6
[M+CH3COO]- 583.28635 240.0
[M+Na-2H]- 545.24717 214.4
[M]+ 524.27195 208.3
[M]- 524.27305 208.3
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.