CID 9547336

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

Structural Information

Molecular Formula
C27H38F6O2
SMILES
C[C@H](CCCC(C(F)(F)F)C(F)(F)F)[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/C27H38F6O2/c1-16(6-4-8-24(26(28,29)30)27(31,32)33)21-11-12-22-18(7-5-13-25(21,22)3)9-10-19-14-20(34)15-23(35)17(19)2/h9-10,16,20-24,34-35H,2,4-8,11-15H2,1,3H3/b18-9+,19-10-/t16-,20-,21-,22+,23+,25-/m1/s1
InChIKey
FBGKZXKSAGRAEZ-LIWPMISOSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-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

508.2776 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.28488 225.0
[M+Na]+ 531.26682 226.7
[M-H]- 507.27032 219.1
[M+NH4]+ 526.31142 234.9
[M+K]+ 547.24076 218.3
[M+H-H2O]+ 491.27486 215.5
[M+HCOO]- 553.27580 221.5
[M+CH3COO]- 567.29145 239.2
[M+Na-2H]- 529.25227 213.9
[M]+ 508.27705 207.8
[M]- 508.27815 207.8
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.