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
(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]+ 467.35198 226.1
[M+Na]+ 489.33392 230.1
[M-H]- 465.33742 225.5
[M+NH4]+ 484.37852 236.3
[M+K]+ 505.30786 217.1
[M+H-H2O]+ 449.34196 215.6
[M+HCOO]- 511.34290 225.7
[M+CH3COO]- 525.35855 233.7
[M+Na-2H]- 487.31937 216.2
[M]+ 466.34415 212.5
[M]- 466.34525 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.