CID 9547423

(5z,7e,10z)-(1s,3r)-19-fluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C27H43FO3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](\C3=C/F)O)O)C
InChI
InChI=1S/C27H43FO3/c1-18(7-5-13-26(2,3)31)23-11-12-24-19(8-6-14-27(23,24)4)9-10-20-15-21(29)16-25(30)22(20)17-28/h9-10,17-18,21,23-25,29-31H,5-8,11-16H2,1-4H3/b19-9+,20-10-,22-17-/t18-,21-,23-,24+,25+,27-/m1/s1
InChIKey
FYKDFTBGRZTDCR-FZTNSQDISA-N
Compound name
(1R,3S,4Z,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-(fluoromethylidene)cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.3196 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.32688 213.2
[M+Na]+ 457.30882 213.7
[M-H]- 433.31232 212.5
[M+NH4]+ 452.35342 225.8
[M+K]+ 473.28276 206.1
[M+H-H2O]+ 417.31686 207.5
[M+HCOO]- 479.31780 216.2
[M+CH3COO]- 493.33345 225.3
[M+Na-2H]- 455.29427 204.6
[M]+ 434.31905 202.9
[M]- 434.32015 202.9
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.