CID 9547387

4,4-difluoro-1alpha,25-dihydroxyvitamin d3 / 4,4-difluoro-1alpha,25-dihydroxycholecalciferol

Structural Information

Molecular Formula
C27H42F2O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C(=C)[C@H](C[C@@H](C3(F)F)O)O)C
InChI
InChI=1S/C27H42F2O3/c1-17(8-6-14-25(3,4)32)20-12-13-22-19(9-7-15-26(20,22)5)10-11-21-18(2)23(30)16-24(31)27(21,28)29/h10-11,17,20,22-24,30-32H,2,6-9,12-16H2,1,3-5H3/b19-10+,21-11+/t17-,20-,22+,23+,24+,26-/m1/s1
InChIKey
GCODTJZESMVHBK-RHDZNSGOSA-N
Compound name
(1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4,4-difluoro-6-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.3102 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.31748 213.5
[M+Na]+ 475.29942 216.0
[M-H]- 451.30292 212.0
[M+NH4]+ 470.34402 227.6
[M+K]+ 491.27336 208.3
[M+H-H2O]+ 435.30746 208.1
[M+HCOO]- 497.30840 215.4
[M+CH3COO]- 511.32405 229.5
[M+Na-2H]- 473.28487 205.5
[M]+ 452.30965 203.1
[M]- 452.31075 203.1
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.