CID 9547577

(20s)-1alpha,25-dihydroxy-20-methoxy-26,27-dimethylvitamin d3 / (20s)-1alpha,25-dihydroxy-20-methoxy-26,27-dimethylcholecalciferol

Structural Information

Molecular Formula
C30H50O4
SMILES
CCC(CC)(CCC[C@@](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)OC)O
InChI
InChI=1S/C30H50O4/c1-7-30(33,8-2)18-10-17-29(5,34-6)27-15-14-25-22(11-9-16-28(25,27)4)12-13-23-19-24(31)20-26(32)21(23)3/h12-13,24-27,31-33H,3,7-11,14-20H2,1-2,4-6H3/b22-12+,23-13-/t24-,25+,26+,27+,28+,29+/m1/s1
InChIKey
XHSIUSQDKAIUKK-VYGJDNQCSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-6-ethyl-6-hydroxy-2-methoxyoctan-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

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.37818 223.8
[M+Na]+ 497.36012 223.1
[M-H]- 473.36362 223.8
[M+NH4]+ 492.40472 234.6
[M+K]+ 513.33406 216.4
[M+H-H2O]+ 457.36816 219.1
[M+HCOO]- 519.36910 226.4
[M+CH3COO]- 533.38475 234.0
[M+Na-2H]- 495.34557 217.6
[M]+ 474.37035 217.4
[M]- 474.37145 217.4
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.