CID 9547475

(22r)-25-hydroxy-22-methoxyvitamin d3 / (22r)-25-hydroxy-22-methoxycholecalciferol

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)[C@@H](CCC(C)(C)O)OC
InChI
InChI=1S/C28H46O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-28(5)24(13-14-25(21)28)20(2)26(31-6)15-17-27(3,4)30/h10-11,20,23-26,29-30H,1,7-9,12-18H2,2-6H3/b21-10+,22-11-/t20-,23-,24+,25-,26+,28+/m0/s1
InChIKey
UREXNLQEIRAOKS-XAWUGJHPSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3R)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.3447 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 213.4
[M+Na]+ 453.33392 212.5
[M-H]- 429.33742 214.8
[M+NH4]+ 448.37852 226.4
[M+K]+ 469.30786 206.4
[M+H-H2O]+ 413.34196 208.2
[M+HCOO]- 475.34290 217.7
[M+CH3COO]- 489.35855 228.0
[M+Na-2H]- 451.31937 204.8
[M]+ 430.34415 205.4
[M]- 430.34525 205.4
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.