CID 9547381

1alpha,25-difluorovitamin d3 / 1alpha,25-difluorocholecalciferol

Structural Information

Molecular Formula
C27H42F2O
SMILES
C[C@H](CCCC(C)(C)F)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)F)O)C
InChI
InChI=1S/C27H42F2O/c1-18(8-6-14-26(3,4)29)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(30)17-25(28)19(21)2/h10-11,18,22-25,30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey
ZCOQGKODTOOFPT-NKMMMXOESA-N
Compound name
trans-(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.32037 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.327646 209.8
[M+Na]+ 443.309588 211.4
[M-H]- 419.313094 210.5
[M+NH4]+ 438.354193 224.3
[M+K]+ 459.283528 203.4
[M+H-H2O]+ 403.317630 202.4
[M+HCOO]- 465.318571 214.4
[M+CH3COO]- 479.334221 228.8
[M+Na-2H]- 441.295036 200.6
[M]+ 420.31982142 198.9
[M]- 420.32091858 198.9
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.