CID 9547469

(24r)-25-fluoro-1alpha,24-dihydroxy-24-methylvitamin d3 / (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylcholecalciferol

Structural Information

Molecular Formula
C28H45FO3
SMILES
C[C@H](CC[C@](C)(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/C28H45FO3/c1-18(13-15-28(6,32)26(3,4)29)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(30)17-25(31)19(21)2/h9-10,18,22-25,30-32H,2,7-8,11-17H2,1,3-6H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1
InChIKey
BKASRXCHPNRLBG-JRKPWWIESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-6-fluoro-5-hydroxy-5,6-dimethylheptan-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

448.33527 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.34255 215.1
[M+Na]+ 471.32449 215.3
[M-H]- 447.32799 214.3
[M+NH4]+ 466.36909 227.0
[M+K]+ 487.29843 208.4
[M+H-H2O]+ 431.33253 210.3
[M+HCOO]- 493.33347 216.2
[M+CH3COO]- 507.34912 229.4
[M+Na-2H]- 469.30994 207.8
[M]+ 448.33472 204.8
[M]- 448.33582 204.8
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.