CID 9547334

(23e)-26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-23,24-didehydrovitamin d3 / (23e)-26,26,26,27,27,27-hexafluoro-1alpha,25-dihydroxy-23,24-didehydrocholecalciferol

Structural Information

Molecular Formula
C27H36F6O3
SMILES
C[C@H](C/C=C/C(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/h4,8-9,13,16,20-23,34-36H,2,5-7,10-12,14-15H2,1,3H3/b13-4+,18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
InChIKey
YKKGNOLTZCOARE-JZKCXXLVSA-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-4-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
2
Annotation Hits

2
References

1
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

literature stripe

Patent stripe

patents stripe