CID 20839185

Calcidiol 3-sulfate

Structural Information

Molecular Formula
C27H44O5S
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)OS(=O)(=O)O)C
InChI
InChI=1S/C27H44O5S/c1-19-10-13-23(32-33(29,30)31)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)28/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3,(H,29,30,31)/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
InChIKey
ABCWYYHMKLOVPI-DTOXIADCSA-N
Compound name
[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

480.29095 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.29823 217.9
[M+Na]+ 503.28017 217.6
[M-H]- 479.28367 219.0
[M+NH4]+ 498.32477 229.2
[M+K]+ 519.25411 212.1
[M+H-H2O]+ 463.28821 213.9
[M+HCOO]- 525.28915 217.9
[M+CH3COO]- 539.30480 231.2
[M+Na-2H]- 501.26562 212.8
[M]+ 480.29040 214.3
[M]- 480.29150 214.3
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

patents stripe