CID 9547606

(20s)-1alpha,25-dihydroxy-20-methoxy-26,27-dimethyl-24a-homovitamin d3 / (20s)-1alpha,25-dihydroxy-20-methoxy-26,27-dimethyl-24a-homocholecalciferol

Structural Information

Molecular Formula
C31H52O4
SMILES
CCC(CC)(CCCC[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)OC)O
InChI
InChI=1S/C31H52O4/c1-7-31(34,8-2)19-10-9-18-30(5,35-6)28-16-15-26-23(12-11-17-29(26,28)4)13-14-24-20-25(32)21-27(33)22(24)3/h13-14,25-28,32-34H,3,7-12,15-21H2,1-2,4-6H3/b23-13+,24-14-/t25-,26+,27+,28+,29+,30+/m1/s1
InChIKey
FKQONHKFAZAIOK-HPVXSBMKSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-7-ethyl-7-hydroxy-2-methoxynonan-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]+ 489.39385 227.9
[M+Na]+ 511.37579 226.8
[M-H]- 487.37929 227.7
[M+NH4]+ 506.42039 238.2
[M+K]+ 527.34973 219.9
[M+H-H2O]+ 471.38383 223.1
[M+HCOO]- 533.38477 230.1
[M+CH3COO]- 547.40042 236.9
[M+Na-2H]- 509.36124 221.2
[M]+ 488.38602 221.9
[M]- 488.38712 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.