CID 24779640

1alpha,25-dihydroxyvitamin d3 25-trimethylsilyl ether

Structural Information

Molecular Formula
C30H52O3Si
SMILES
C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C30H52O3Si/c1-21(11-9-17-29(3,4)33-34(6,7)8)26-15-16-27-23(12-10-18-30(26,27)5)13-14-24-19-25(31)20-28(32)22(24)2/h13-14,21,25-28,31-32H,2,9-12,15-20H2,1,3-8H3/b23-13+,24-14-/t21-,25-,26-,27+,28+,30-/m1/s1
InChIKey
UFWCSLYGOILTDD-JJADZVGUSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-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

488.36856 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.37584 225.2
[M+Na]+ 511.35778 224.4
[M-H]- 487.36128 226.4
[M+NH4]+ 506.40238 236.8
[M+K]+ 527.33172 218.1
[M+H-H2O]+ 471.36582 220.4
[M+HCOO]- 533.36676 227.7
[M+CH3COO]- 547.38241 237.9
[M+Na-2H]- 509.34323 217.3
[M]+ 488.36801 218.8
[M]- 488.36911 218.8
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.