CID 9547422

(5z,7e)-(1s,3r,24r)-25-fluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol

Structural Information

Molecular Formula
C27H43FO3
SMILES
C[C@H](CC[C@H](C(C)(C)F)O)[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/C27H43FO3/c1-17(8-13-25(31)26(3,4)28)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(29)16-24(30)18(20)2/h9-10,17,21-25,29-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1
InChIKey
YCISVTDRTZUPLT-UKBUZQLGSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-6-fluoro-5-hydroxy-6-methylheptan-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

1
References

0
Patents

434.3196 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.32688 212.1
[M+Na]+ 457.30882 212.2
[M-H]- 433.31232 211.3
[M+NH4]+ 452.35342 224.5
[M+K]+ 473.28276 205.2
[M+H-H2O]+ 417.31686 206.8
[M+HCOO]- 479.31780 214.1
[M+CH3COO]- 493.33345 226.9
[M+Na-2H]- 455.29427 202.5
[M]+ 434.31905 201.3
[M]- 434.32015 201.3
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.