CID 9547226

(24rs)-28,28,28-trifluoro-25-hydroxyvitamin d2 / (24rs)-28,28,28-trifluoro-25-hydroxyergocalciferol

Structural Information

Molecular Formula
C28H41F3O2
SMILES
C[C@H](/C=C/C(C(C)(C)O)C(F)(F)F)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C28H41F3O2/c1-18-8-12-22(32)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(26(3,4)33)28(29,30)31/h9-11,15,19,22-25,32-33H,1,6-8,12-14,16-17H2,2-5H3/b15-9+,20-10+,21-11-/t19-,22+,23-,24+,25?,27-/m1/s1
InChIKey
CQXQBTDUDMEGPA-PQSCPWQBSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methyl-5-(trifluoromethyl)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.30588 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.31316 217.9
[M+Na]+ 489.29510 218.3
[M-H]- 465.29860 215.6
[M+NH4]+ 484.33970 229.5
[M+K]+ 505.26904 210.4
[M+H-H2O]+ 449.30314 210.9
[M+HCOO]- 511.30408 217.5
[M+CH3COO]- 525.31973 232.2
[M+Na-2H]- 487.28055 208.8
[M]+ 466.30533 203.7
[M]- 466.30643 203.7
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

No patent data available for this compound.