CID 9547390

(6rs)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin d3 / (6rs)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrocholecalciferol

Structural Information

Molecular Formula
C27H42F2O4
SMILES
C[C@H](CCC(C(C)(C)O)(F)F)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C3C4=C(CC[C@@H](C4)O)COO3)C
InChI
InChI=1S/C27H42F2O4/c1-17(11-13-27(28,29)25(2,3)31)22-9-10-23-18(6-5-12-26(22,23)4)14-24-21-15-20(30)8-7-19(21)16-32-33-24/h14,17,20,22-24,30-31H,5-13,15-16H2,1-4H3/b18-14+/t17-,20+,22-,23+,24?,26-/m1/s1
InChIKey
ZFWQCKSSHUJFRW-VPTWQCGOSA-N
Compound name
(6S)-4-[(E)-[(1R,3aS,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,4,5,6,7,8-hexahydro-2,3-benzodioxin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.3051 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.31238 217.3
[M+Na]+ 491.29432 217.4
[M-H]- 467.29782 218.3
[M+NH4]+ 486.33892 226.8
[M+K]+ 507.26826 214.2
[M+H-H2O]+ 451.30236 210.3
[M+HCOO]- 513.30330 215.3
[M+CH3COO]- 527.31895 233.2
[M+Na-2H]- 489.27977 213.8
[M]+ 468.30455 208.4
[M]- 468.30565 208.4
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.