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
trans-(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]+ 435.326876 213.2
[M+Na]+ 457.308818 213.7
[M-H]- 433.312324 212.5
[M+NH4]+ 452.353423 225.8
[M+K]+ 473.282758 206.1
[M+H-H2O]+ 417.316860 207.5
[M+HCOO]- 479.317801 216.2
[M+CH3COO]- 493.333451 225.3
[M+Na-2H]- 455.294266 204.6
[M]+ 434.31905142 202.9
[M]- 434.32014858 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.