CID 9547616

(22e,24e,24be)-1alpha,25-dihydroxy-26,27-dimethyl-22,23,24,24a,24b,24c-hexadehydro-24a,24b,24c-trihomovitamin d3 / (22e,24e,24be)-1alpha,25-dihydroxy-26,27-dimethyl-22,23,24,24a,24b,24c-hexadehydro-24a,24b,24c-trihomocholecalciferol

Structural Information

Molecular Formula
C32H48O3
SMILES
CCC(CC)(/C=C/C=C/C=C/[C@H](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)O
InChI
InChI=1S/C32H48O3/c1-6-32(35,7-2)20-11-9-8-10-13-23(3)28-17-18-29-25(14-12-19-31(28,29)5)15-16-26-21-27(33)22-30(34)24(26)4/h8-11,13,15-16,20,23,27-30,33-35H,4,6-7,12,14,17-19,21-22H2,1-3,5H3/b9-8+,13-10+,20-11+,25-15+,26-16-/t23-,27+,28+,29-,30-,31+/m0/s1
InChIKey
IMIQPAWIJCTKKS-REASRWHDSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3E,5E,7E)-9-ethyl-9-hydroxyundeca-3,5,7-trien-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

480.36035 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.36763 227.0
[M+Na]+ 503.34957 226.1
[M-H]- 479.35307 226.7
[M+NH4]+ 498.39417 237.5
[M+K]+ 519.32351 216.2
[M+H-H2O]+ 463.35761 221.7
[M+HCOO]- 525.35855 229.9
[M+CH3COO]- 539.37420 234.1
[M+Na-2H]- 501.33502 216.7
[M]+ 480.35980 217.2
[M]- 480.36090 217.2
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.