CID 9547584

(17z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a,24b-dihomovitamin d3 / (17z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a,24b-dihomocholecalciferol

Structural Information

Molecular Formula
C31H46O3
SMILES
CCC(CC)(CCCC#C/C(=C/1\CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)/C)O
InChI
InChI=1S/C31H46O3/c1-6-31(34,7-2)19-10-8-9-12-22(3)27-16-17-28-24(13-11-18-30(27,28)5)14-15-25-20-26(32)21-29(33)23(25)4/h14-15,26,28-29,32-34H,4,6-8,10-11,13,16-21H2,1-3,5H3/b24-14+,25-15-,27-22+/t26-,28+,29+,30-/m1/s1
InChIKey
ZHZPSISSWOOYJO-SQSVGMKISA-N
Compound name
trans-(1R,3S,5Z)-5-[(2E)-2-[(1E,3aS,7aS)-1-(8-ethyl-8-hydroxydec-3-yn-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.3447 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.351976 226.1
[M+Na]+ 489.333918 230.1
[M-H]- 465.337424 225.5
[M+NH4]+ 484.378523 236.3
[M+K]+ 505.307858 217.1
[M+H-H2O]+ 449.341960 215.6
[M+HCOO]- 511.342901 225.7
[M+CH3COO]- 525.358551 233.7
[M+Na-2H]- 487.319366 216.2
[M]+ 466.34415142 212.5
[M]- 466.34524858 212.5
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.