CID 24779638

24,24-difluoro-1,25,26-trihydroxyvitamin d3

Structural Information

Molecular Formula
C26H42F2O4
SMILES
C[C@H](CCC(C(C)(CO)O)(F)F)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
InChI
InChI=1S/C26H42F2O4/c1-17(10-12-26(27,28)25(3,32)16-29)22-8-9-23-19(5-4-11-24(22,23)2)7-6-18-13-20(30)15-21(31)14-18/h6-7,17,20-23,29-32H,4-5,8-16H2,1-3H3/b19-7+/t17-,20-,21-,22-,23+,24-,25?/m1/s1
InChIKey
NVLXCHQJLPXKLB-AKYQOPFMSA-N
Compound name
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5,5-difluoro-6,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.3051 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.31238 215.1
[M+Na]+ 479.29432 214.5
[M-H]- 455.29782 211.5
[M+NH4]+ 474.33892 225.6
[M+K]+ 495.26826 208.0
[M+H-H2O]+ 439.30236 209.4
[M+HCOO]- 501.30330 214.3
[M+CH3COO]- 515.31895 225.6
[M+Na-2H]- 477.27977 208.6
[M]+ 456.30455 203.0
[M]- 456.30565 203.0
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.