CID 9547347

(22e)-(25r)-26,26,26-trifluoro-1alpha,25-dihydroxy-22,23-didehydrovitamin d3 / (22e)-(25r)-26,26,26-trifluoro-1alpha,25-dihydroxy-22,23-didehydrocholecalciferol

Structural Information

Molecular Formula
C27H39F3O3
SMILES
C[C@H](/C=C/C[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/C27H39F3O3/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/h5,7,9-10,17,21-24,31-33H,2,6,8,11-16H2,1,3-4H3/b7-5+,19-9+,20-10-/t17-,21-,22-,23+,24+,25-,26-/m1/s1
InChIKey
UOZVIQWXUMJXHC-HNZKQKRBSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R,6R)-7,7,7-trifluoro-6-hydroxy-6-methylhept-3-en-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

468.28513 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.29241 217.2
[M+Na]+ 491.27435 218.6
[M-H]- 467.27785 214.0
[M+NH4]+ 486.31895 228.3
[M+K]+ 507.24829 210.3
[M+H-H2O]+ 451.28239 210.7
[M+HCOO]- 513.28333 216.8
[M+CH3COO]- 527.29898 229.7
[M+Na-2H]- 489.25980 209.1
[M]+ 468.28458 203.4
[M]- 468.28568 203.4
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.