CID 9547559

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

Structural Information

Molecular Formula
C30H46O4
SMILES
CCC(CC)(CC#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/C30H46O4/c1-6-30(34,7-2)17-9-11-27(32)21(4)25-14-15-26-22(10-8-16-29(25,26)5)12-13-23-18-24(31)19-28(33)20(23)3/h12-13,21,24-28,31-34H,3,6-8,10,14-19H2,1-2,4-5H3/b22-12+,23-13-/t21-,24-,25-,26+,27+,28+,29-/m1/s1
InChIKey
NYUYZDVVDJKJEF-BUHLCRBVSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3R)-7-ethyl-3,7-dihydroxynon-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

470.3396 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 225.8
[M+Na]+ 493.32882 229.0
[M-H]- 469.33232 224.1
[M+NH4]+ 488.37342 235.1
[M+K]+ 509.30276 217.6
[M+H-H2O]+ 453.33686 216.1
[M+HCOO]- 515.33780 223.5
[M+CH3COO]- 529.35345 233.2
[M+Na-2H]- 491.31427 215.4
[M]+ 470.33905 211.9
[M]- 470.34015 211.9
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.