CID 9547553

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

Structural Information

Molecular Formula
C30H44O3
SMILES
C[C@H](/C=C/C=C/C=C/C(C)(C)O)[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
InChI
InChI=1S/C30H44O3/c1-21(11-8-6-7-9-17-29(3,4)33)26-15-16-27-23(12-10-18-30(26,27)5)13-14-24-19-25(31)20-28(32)22(24)2/h6-9,11,13-14,17,21,25-28,31-33H,2,10,12,15-16,18-20H2,1,3-5H3/b7-6+,11-8+,17-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,30-/m1/s1
InChIKey
VSOSOBFMILCSMS-GGPVBBGFSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E,7E)-9-hydroxy-9-methyldeca-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

452.32904 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.33632 218.7
[M+Na]+ 475.31826 218.7
[M-H]- 451.32176 218.8
[M+NH4]+ 470.36286 230.4
[M+K]+ 491.29220 209.2
[M+H-H2O]+ 435.32630 213.8
[M+HCOO]- 497.32724 222.3
[M+CH3COO]- 511.34289 228.2
[M+Na-2H]- 473.30371 209.4
[M]+ 452.32849 208.2
[M]- 452.32959 208.2
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.