CID 9547333

(22e)-26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-22,23-didehydrovitamin d3 / (22e)-26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-22,23-didehydrocholecalciferol

Structural Information

Molecular Formula
C27H36F6O3
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](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H36F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h4,6,8-9,16,20-23,34-36H,2,5,7,10-15H2,1,3H3/b6-4+,18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
InChIKey
WGCLWTGSTAXIAA-VPQMAFGNSA-N
Compound name
(1R,3S,5Z)-5-[(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-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.25684 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.26412 225.6
[M+Na]+ 545.24606 227.7
[M-H]- 521.24956 218.7
[M+NH4]+ 540.29066 234.3
[M+K]+ 561.22000 219.1
[M+H-H2O]+ 505.25410 217.2
[M+HCOO]- 567.25504 220.6
[M+CH3COO]- 581.27069 237.4
[M+Na-2H]- 543.23151 217.5
[M]+ 522.25629 207.6
[M]- 522.25739 207.6
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.