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]+ 421.32765 208.6
[M+Na]+ 443.30959 210.6
[M-H]- 419.31309 209.3
[M+NH4]+ 438.35419 225.0
[M+K]+ 459.28353 202.7
[M+H-H2O]+ 403.31763 201.3
[M+HCOO]- 465.31857 213.7
[M+CH3COO]- 479.33422 228.8
[M+Na-2H]- 441.29504 198.3
[M]+ 420.31982 197.8
[M]- 420.32092 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.