CID 9547620

(22r)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-24a,24b,24c-trihomo-20-epivitamin d3 / (22r)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-24a,24b,24c-trihomo-20-epicholecalciferol

Structural Information

Molecular Formula
C32H50O4
SMILES
CCC(CC)(CCCC#C[C@@H]([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)O
InChI
InChI=1S/C32H50O4/c1-6-32(36,7-2)19-10-8-9-13-29(34)23(4)27-16-17-28-24(12-11-18-31(27,28)5)14-15-25-20-26(33)21-30(35)22(25)3/h14-15,23,26-30,33-36H,3,6-8,10-12,16-21H2,1-2,4-5H3/b24-14+,25-15-/t23-,26-,27-,28+,29+,30+,31-/m1/s1
InChIKey
XGHJDXIBHSICDD-RJFDHWIPSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3R)-9-ethyl-3,9-dihydroxyundec-4-yn-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

498.3709 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.37818 232.9
[M+Na]+ 521.36012 235.2
[M-H]- 497.36362 230.7
[M+NH4]+ 516.40472 241.1
[M+K]+ 537.33406 223.5
[M+H-H2O]+ 481.36816 222.9
[M+HCOO]- 543.36910 229.9
[M+CH3COO]- 557.38475 238.4
[M+Na-2H]- 519.34557 221.6
[M]+ 498.37035 219.5
[M]- 498.37145 219.5
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.