CID 9547389

23,23-difluoro-1alpha,25-dihydroxyvitamin d3 / 23,23-difluoro-1alpha,25-dihydroxycholecalciferol

Structural Information

Molecular Formula
C27H42F2O3
SMILES
C[C@H](CC(CC(C)(C)O)(F)F)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H42F2O3/c1-17(15-27(28,29)16-25(3,4)32)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(30)14-24(31)18(20)2/h8-9,17,21-24,30-32H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,26-/m1/s1
InChIKey
RULUGCIDKTYTMP-ZPURXJTESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

452.3102 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.31748 214.5
[M+Na]+ 475.29942 215.3
[M-H]- 451.30292 212.5
[M+NH4]+ 470.34402 226.2
[M+K]+ 491.27336 208.1
[M+H-H2O]+ 435.30746 208.8
[M+HCOO]- 497.30840 214.9
[M+CH3COO]- 511.32405 229.1
[M+Na-2H]- 473.28487 207.0
[M]+ 452.30965 202.7
[M]- 452.31075 202.7
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

patents stripe