CID 9547420

1alpha-fluoro-25-hydrovitamin d3 / 1alpha-fluoro-25-hydrocholecalciferol

Structural Information

Molecular Formula
C27H43FO2
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)O)F)C
InChI
InChI=1S/C27H43FO2/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey
IIFRAZKORDLBOY-NKMMMXOESA-N
Compound name
(1S,3Z,5R)-3-[(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]-5-fluoro-2-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.3247 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.33198 209.7
[M+Na]+ 441.31392 210.6
[M-H]- 417.31742 210.3
[M+NH4]+ 436.35852 223.6
[M+K]+ 457.28786 203.0
[M+H-H2O]+ 401.32196 203.6
[M+HCOO]- 463.32290 214.0
[M+CH3COO]- 477.33855 226.0
[M+Na-2H]- 439.29937 201.1
[M]+ 418.32415 199.6
[M]- 418.32525 199.6
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.