CID 9547609

(20s)-1alpha,25-dihydroxy-20-ethoxy-26,27-dimethylvitamin d3 / (20s)-1alpha,25-dihydroxy-20-ethoxy-26,27-dimethylcholecalciferol

Structural Information

Molecular Formula
C31H52O4
SMILES
CCC(CC)(CCC[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)OCC)O
InChI
InChI=1S/C31H52O4/c1-7-31(34,8-2)19-11-18-30(6,35-9-3)28-16-15-26-23(12-10-17-29(26,28)5)13-14-24-20-25(32)21-27(33)22(24)4/h13-14,25-28,32-34H,4,7-12,15-21H2,1-3,5-6H3/b23-13+,24-14-/t25-,26+,27+,28+,29+,30+/m1/s1
InChIKey
GLPXFBKLNBEZTJ-HPVXSBMKSA-N
Compound name
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2-ethoxy-6-ethyl-6-hydroxyoctan-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

488.38657 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.393846 227.9
[M+Na]+ 511.375788 226.8
[M-H]- 487.379294 227.7
[M+NH4]+ 506.420393 238.2
[M+K]+ 527.349728 219.9
[M+H-H2O]+ 471.383830 223.1
[M+HCOO]- 533.384771 230.1
[M+CH3COO]- 547.400421 236.9
[M+Na-2H]- 509.361236 221.2
[M]+ 488.38602142 221.9
[M]- 488.38711858 221.9
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.