CID 9547376

26,26,26-trifluoro-25-hydroxyvitamin d3 / 26,26,26-trifluoro-25-hydroxycholecalciferol

Structural Information

Molecular Formula
C27H41F3O2
SMILES
C[C@H](CCCC(C)(C(F)(F)F)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H41F3O2/c1-18-9-12-22(31)17-21(18)11-10-20-8-6-15-25(3)23(13-14-24(20)25)19(2)7-5-16-26(4,32)27(28,29)30/h10-11,19,22-24,31-32H,1,5-9,12-17H2,2-4H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,26?/m1/s1
InChIKey
WBWNQJTXNKZCBN-JJQCCTCBSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-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

454.30588 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.31316 216.1
[M+Na]+ 477.29510 216.8
[M-H]- 453.29860 213.8
[M+NH4]+ 472.33970 228.2
[M+K]+ 493.26904 209.0
[M+H-H2O]+ 437.30314 208.7
[M+HCOO]- 499.30408 216.8
[M+CH3COO]- 513.31973 229.8
[M+Na-2H]- 475.28055 208.3
[M]+ 454.30533 202.9
[M]- 454.30643 202.9
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.