CID 9547463

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

Structural Information

Molecular Formula
C28H44F2O3
SMILES
C[C@H](CCC(CC(C)(C)O)(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/C28H44F2O3/c1-18(12-14-28(29,30)17-26(3,4)33)23-10-11-24-20(7-6-13-27(23,24)5)8-9-21-15-22(31)16-25(32)19(21)2/h8-9,18,22-25,31-33H,2,6-7,10-17H2,1,3-5H3/b20-8+,21-9-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey
NPQFBPMBIMOXJU-YQMUYLDZSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5,5-difluoro-7-hydroxy-7-methyloctan-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

466.32587 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.33315 218.8
[M+Na]+ 489.31509 219.1
[M-H]- 465.31859 216.6
[M+NH4]+ 484.35969 229.9
[M+K]+ 505.28903 211.7
[M+H-H2O]+ 449.32313 212.9
[M+HCOO]- 511.32407 218.8
[M+CH3COO]- 525.33972 232.0
[M+Na-2H]- 487.30054 210.8
[M]+ 466.32532 207.3
[M]- 466.32642 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.