CID 9547550

(17e)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a-homovitamin d3 / (17e)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a-homocholecalciferol

Structural Information

Molecular Formula
C30H44O3
SMILES
CCC(CC)(CCC#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/C30H44O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h13-14,25,27-28,31-33H,4,6-7,9-10,12,15-20H2,1-3,5H3/b23-13+,24-14-,26-21+/t25-,27+,28+,29-/m1/s1
InChIKey
LDBKLYNYGNTNPR-DDIJZKIRSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1E,3aS,7aS)-1-(7-ethyl-7-hydroxynon-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

1
Patents

452.32904 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.33632 222.5
[M+Na]+ 475.31826 227.0
[M-H]- 451.32176 222.1
[M+NH4]+ 470.36286 233.3
[M+K]+ 491.29220 214.1
[M+H-H2O]+ 435.32630 212.2
[M+HCOO]- 497.32724 222.5
[M+CH3COO]- 511.34289 231.1
[M+Na-2H]- 473.30371 213.0
[M]+ 452.32849 208.6
[M]- 452.32959 208.6
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.