CID 9547372

(20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclovitamin d3 / (20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclocholecalciferol

Structural Information

Molecular Formula
C27H41FO3
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@](C)(CC[C@H](C4CC4)O)F
InChI
InChI=1S/C27H41FO3/c1-17-20(15-21(29)16-24(17)31)9-6-18-5-4-13-26(2)22(18)10-11-25(26)27(3,28)14-12-23(30)19-7-8-19/h6,9,19,21-25,29-31H,1,4-5,7-8,10-16H2,2-3H3/b18-6+,20-9-/t21-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
HWJFYSSICSOIHQ-GWTSOTSGSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2R,5R)-5-cyclopropyl-2-fluoro-5-hydroxypentan-2-yl]-7a-methyl-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

432.304 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.31128 199.8
[M+Na]+ 455.29322 201.9
[M-H]- 431.29672 202.8
[M+NH4]+ 450.33782 207.6
[M+K]+ 471.26716 194.4
[M+H-H2O]+ 415.30126 194.7
[M+HCOO]- 477.30220 203.2
[M+CH3COO]- 491.31785 225.9
[M+Na-2H]- 453.27867 192.8
[M]+ 432.30345 191.8
[M]- 432.30455 191.8
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.