CID 9547381

1alpha,25-difluorovitamin d3 / 1alpha,25-difluorocholecalciferol

Structural Information

Molecular Formula
C27H42F2O
SMILES
C[C@H](CCCC(C)(C)F)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)F)O)C
InChI
InChI=1S/C27H42F2O/c1-18(8-6-14-26(3,4)29)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(30)17-25(28)19(21)2/h10-11,18,22-25,30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey
ZCOQGKODTOOFPT-NKMMMXOESA-N
Compound name
(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.32037 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.32765 209.8
[M+Na]+ 443.30959 211.4
[M-H]- 419.31309 210.5
[M+NH4]+ 438.35419 224.3
[M+K]+ 459.28353 203.4
[M+H-H2O]+ 403.31763 202.4
[M+HCOO]- 465.31857 214.4
[M+CH3COO]- 479.33422 228.8
[M+Na-2H]- 441.29504 200.6
[M]+ 420.31982 198.9
[M]- 420.32092 198.9
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.