CID 9547409

(10z)-19-fluorovitamin d3 / (10z)-19-fluorocholecalciferol

Structural Information

Molecular Formula
C27H43FO
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CC\C3=C\F)O)C
InChI
InChI=1S/C27H43FO/c1-19(2)7-5-8-20(3)25-14-15-26-21(9-6-16-27(25,26)4)10-11-22-17-24(29)13-12-23(22)18-28/h10-11,18-20,24-26,29H,5-9,12-17H2,1-4H3/b21-10+,22-11-,23-18-/t20-,24+,25-,26+,27-/m1/s1
InChIKey
GBYUWSOLZWQQPT-VTQDXBTCSA-N
Compound name
(1S,3Z,4Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-(fluoromethylidene)cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.3298 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.33708 208.6
[M+Na]+ 425.31902 208.5
[M-H]- 401.32252 210.0
[M+NH4]+ 420.36362 223.4
[M+K]+ 441.29296 200.8
[M+H-H2O]+ 385.32706 201.1
[M+HCOO]- 447.32800 214.8
[M+CH3COO]- 461.34365 224.7
[M+Na-2H]- 423.30447 198.0
[M]+ 402.32925 198.0
[M]- 402.33035 198.0
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.