CID 90474059

1 alpha,24-dihydroxyvitamin d3

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCC(C(C)C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\CC(CCC3=C)(O)O)C
InChI
InChI=1S/C27H44O3/c1-18(2)25(28)13-8-20(4)23-11-12-24-21(7-6-15-26(23,24)5)9-10-22-17-27(29,30)16-14-19(22)3/h9-10,18,20,23-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b21-9+,22-10-/t20-,23-,24?,25?,26-/m1/s1
InChIKey
NFHBXRSEDVUTCJ-CZEFMJEKSA-N
Compound name
(3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,1-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

210
References

0
Patents

416.32904 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 208.6
[M+Na]+ 439.31826 212.7
[M+NH4]+ 434.36286 216.4
[M+K]+ 455.29220 205.5
[M-H]- 415.32176 208.5
[M+Na-2H]- 437.30371 208.1
[M]+ 416.32849 208.8
[M]- 416.32959 208.8
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

No patent data available for this compound.