CID 9547227

(24r)-24-fluoro-1alpha,25-dihydroxyvitamin d2 / (24r)-24-fluoro-1alpha,25-dihydroxyergocalciferol

Structural Information

Molecular Formula
C28H43FO3
SMILES
C[C@H](/C=C/[C@](C)(C(C)(C)O)F)[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/C28H43FO3/c1-18(13-15-28(6,29)26(3,4)32)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(30)17-25(31)19(21)2/h9-10,13,15,18,22-25,30-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1
InChIKey
NYQPKLHIAIIMRX-ABEKVIRTSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-fluoro-6-hydroxy-5,6-dimethylhept-3-en-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

0
References

0
Patents

446.3196 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.32688 213.9
[M+Na]+ 469.30882 214.6
[M-H]- 445.31232 213.2
[M+NH4]+ 464.35342 226.0
[M+K]+ 485.28276 207.1
[M+H-H2O]+ 429.31686 209.2
[M+HCOO]- 491.31780 215.3
[M+CH3COO]- 505.33345 228.0
[M+Na-2H]- 467.29427 206.7
[M]+ 446.31905 202.9
[M]- 446.32015 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.