CID 9547337

(5z,7e)-(3s)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol

Structural Information

Molecular Formula
C27H38F6O2
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\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H38F6O2/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/h9-10,18,21-23,34-35H,1,4-8,11-16H2,2-3H3/b19-9+,20-10-/t18-,21+,22-,23+,24-/m1/s1
InChIKey
UYSBDEYGNDFSLX-CSWVGKENSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(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]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

508.2776 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.28488 224.7
[M+Na]+ 531.26682 226.1
[M-H]- 507.27032 218.8
[M+NH4]+ 526.31142 234.5
[M+K]+ 547.24076 217.9
[M+H-H2O]+ 491.27486 215.4
[M+HCOO]- 553.27580 220.8
[M+CH3COO]- 567.29145 237.5
[M+Na-2H]- 529.25227 216.8
[M]+ 508.27705 207.3
[M]- 508.27815 207.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe