CID 9547695

2beta-fluoro-1alpha,25-dihydroxyvitamin d3

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@H]([C@@H](C3=C)O)F)O)C
InChI
InChI=1S/C27H43FO3/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(29)24(28)25(30)18(20)2/h10-11,17,21-25,29-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24-,25-,27-/m1/s1
InChIKey
VWLXHDOLZJGZHD-FQKVRLMOSA-N
Compound name
(1R,2R,3R,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]-2-fluoro-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

434.3196 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.326876 212.1
[M+Na]+ 457.308818 213.3
[M-H]- 433.312324 211.6
[M+NH4]+ 452.353423 224.8
[M+K]+ 473.282758 205.8
[M+H-H2O]+ 417.316860 206.8
[M+HCOO]- 479.317801 215.0
[M+CH3COO]- 493.333451 227.3
[M+Na-2H]- 455.294266 203.0
[M]+ 434.31905142 202.2
[M]- 434.32014858 202.2
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

patents stripe