CID 9547332

(22e)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin d3 / (22e)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrocholecalciferol

Structural Information

Molecular Formula
C27H36F6O2
SMILES
C[C@H](/C=C/CC(C(F)(F)F)(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/C27H36F6O2/c1-17-8-11-21(34)16-20(17)10-9-19-7-5-14-24(3)22(12-13-23(19)24)18(2)6-4-15-25(35,26(28,29)30)27(31,32)33/h4,6,9-10,18,21-23,34-35H,1,5,7-8,11-16H2,2-3H3/b6-4+,19-9+,20-10-/t18-,21+,22-,23+,24-/m1/s1
InChIKey
JHSLRLZHUYHQDA-XOHKPJPJSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-3-en-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

506.26196 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.26924 223.6
[M+Na]+ 529.25118 225.4
[M-H]- 505.25468 217.7
[M+NH4]+ 524.29578 233.4
[M+K]+ 545.22512 216.6
[M+H-H2O]+ 489.25922 214.4
[M+HCOO]- 551.26016 219.8
[M+CH3COO]- 565.27581 236.1
[M+Na-2H]- 527.23663 215.7
[M]+ 506.26141 205.4
[M]- 506.26251 205.4
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.