CID 9547379

4,4-difluorovitamin d3 / 4,4-difluorocholecalciferol

Structural Information

Molecular Formula
C27H42F2O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C(=C)CC[C@@H](C3(F)F)O)C
InChI
InChI=1S/C27H42F2O/c1-18(2)8-6-9-19(3)22-14-15-24-21(10-7-17-26(22,24)5)12-13-23-20(4)11-16-25(30)27(23,28)29/h12-13,18-19,22,24-25,30H,4,6-11,14-17H2,1-3,5H3/b21-12+,23-13+/t19-,22-,24+,25+,26-/m1/s1
InChIKey
AIWQAWSDAARVAO-MSTSCONQSA-N
Compound name
(1S,3E)-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]-2,2-difluoro-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.32037 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.327646 208.6
[M+Na]+ 443.309588 210.6
[M-H]- 419.313094 209.3
[M+NH4]+ 438.354193 225.0
[M+K]+ 459.283528 202.7
[M+H-H2O]+ 403.317630 201.3
[M+HCOO]- 465.318571 213.7
[M+CH3COO]- 479.334221 228.8
[M+Na-2H]- 441.295036 198.3
[M]+ 420.31982142 197.8
[M]- 420.32091858 197.8
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.