CID 9547512

18-acetoxy-vitamin d3 / 18-acetoxy-cholecalciferol

Structural Information

Molecular Formula
C29H46O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)COC(=O)C
InChI
InChI=1S/C29H46O3/c1-20(2)8-6-9-22(4)27-15-16-28-24(10-7-17-29(27,28)19-32-23(5)30)12-13-25-18-26(31)14-11-21(25)3/h12-13,20,22,26-28,31H,3,6-11,14-19H2,1-2,4-5H3/b24-12+,25-13-/t22-,26+,27-,28+,29+/m1/s1
InChIKey
GKWGCITYEOHSED-HKCRWRSOSA-N
Compound name
[(3R,3aS,7E,7aS)-7-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.3447 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 217.6
[M+Na]+ 465.33392 216.3
[M-H]- 441.33742 220.0
[M+NH4]+ 460.37852 230.5
[M+K]+ 481.30786 210.0
[M+H-H2O]+ 425.34196 211.2
[M+HCOO]- 487.34290 223.7
[M+CH3COO]- 501.35855 232.3
[M+Na-2H]- 463.31937 206.2
[M]+ 442.34415 210.6
[M]- 442.34525 210.6
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.