CID 9547427

24-fluorocalcitriol

Structural Information

Molecular Formula
C27H43FO3
SMILES
C[C@H](CC[C@H](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/C27H43FO3/c1-17(8-13-25(28)26(3,4)31)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
IKIJCYTYFSKDCO-UKBUZQLGSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-fluoro-6-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

4
References

2
Patents

434.3196 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.32688 212.1
[M+Na]+ 457.30882 212.2
[M-H]- 433.31232 211.3
[M+NH4]+ 452.35342 224.5
[M+K]+ 473.28276 205.2
[M+H-H2O]+ 417.31686 206.8
[M+HCOO]- 479.31780 214.1
[M+CH3COO]- 493.33345 226.9
[M+Na-2H]- 455.29427 202.5
[M]+ 434.31905 201.3
[M]- 434.32015 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

literature stripe

Patent stripe

patents stripe