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
trans-(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]+ 435.326876 212.1
[M+Na]+ 457.308818 212.2
[M-H]- 433.312324 211.3
[M+NH4]+ 452.353423 224.5
[M+K]+ 473.282758 205.2
[M+H-H2O]+ 417.316860 206.8
[M+HCOO]- 479.317801 214.1
[M+CH3COO]- 493.333451 226.9
[M+Na-2H]- 455.294266 202.5
[M]+ 434.31905142 201.3
[M]- 434.32014858 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.