CID 9547579

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

Structural Information

Molecular Formula
C30H50O4
SMILES
CCC(CC)(CCC[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/C30H50O4/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,3,6-11,14-19H2,1-2,4-5H3/b22-12+,23-13-/t21-,24-,25-,26+,27-,28+,29-/m1/s1
InChIKey
BEIORBOOYCCRTP-ITAHSPAWSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3R)-7-ethyl-3,7-dihydroxynonan-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

474.3709 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.37818 224.3
[M+Na]+ 497.36012 222.2
[M-H]- 473.36362 222.7
[M+NH4]+ 492.40472 234.2
[M+K]+ 513.33406 215.3
[M+H-H2O]+ 457.36816 219.7
[M+HCOO]- 519.36910 224.9
[M+CH3COO]- 533.38475 233.2
[M+Na-2H]- 495.34557 213.9
[M]+ 474.37035 215.3
[M]- 474.37145 215.3
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.