CID 9547377

(25r)-26,26,26-trifluoro-1alpha,25-dihydroxyvitamin d3 / (25r)-26,26,26-trifluoro-1alpha,25-dihydroxycholecalciferol

Structural Information

Molecular Formula
C27H41F3O3
SMILES
C[C@H](CCC[C@](C)(C(F)(F)F)O)[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/C27H41F3O3/c1-17(7-5-14-26(4,33)27(28,29)30)22-11-12-23-19(8-6-13-25(22,23)3)9-10-20-15-21(31)16-24(32)18(20)2/h9-10,17,21-24,31-33H,2,5-8,11-16H2,1,3-4H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,26-/m1/s1
InChIKey
IMYJTUGOEIVGGR-BLHJQSBVSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R,6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-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

0
Patents

470.30078 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.30806 218.3
[M+Na]+ 493.29000 219.3
[M-H]- 469.29350 215.0
[M+NH4]+ 488.33460 229.3
[M+K]+ 509.26394 211.6
[M+H-H2O]+ 453.29804 211.7
[M+HCOO]- 515.29898 217.7
[M+CH3COO]- 529.31463 231.1
[M+Na-2H]- 491.27545 210.2
[M]+ 470.30023 205.3
[M]- 470.30133 205.3
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.