CID 9547562

(5z,7e)-(1s,3r)-24,24-difluoro-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C30H48F2O3
SMILES
CCC(CC)(CC(CC[C@@H](C)[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)(F)F)O
InChI
InChI=1S/C30H48F2O3/c1-6-29(35,7-2)19-30(31,32)16-14-20(3)25-12-13-26-22(9-8-15-28(25,26)5)10-11-23-17-24(33)18-27(34)21(23)4/h10-11,20,24-27,33-35H,4,6-9,12-19H2,1-3,5H3/b22-10+,23-11-/t20-,24-,25-,26+,27+,28-/m1/s1
InChIKey
DADIFVNVEURWKL-OXZNTLLFSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-ethyl-5,5-difluoro-7-hydroxynonan-2-yl]-7a-methyl-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

494.35715 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.36443 227.2
[M+Na]+ 517.34637 226.6
[M-H]- 493.34987 224.6
[M+NH4]+ 512.39097 237.1
[M+K]+ 533.32031 218.9
[M+H-H2O]+ 477.35441 221.0
[M+HCOO]- 539.35535 226.5
[M+CH3COO]- 553.37100 237.8
[M+Na-2H]- 515.33182 218.3
[M]+ 494.35660 216.4
[M]- 494.35770 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.