CID 9547324

24-(dimethoxyphosphoryl)-25,26,27-trinorvitamin d3 / 24-(dimethoxyphosphoryl)-25,26,27-trinorcholecalciferol

Structural Information

Molecular Formula
C26H43O4P
SMILES
C[C@H](CCCP(=O)(OC)OC)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C26H43O4P/c1-19-10-13-23(27)18-22(19)12-11-21-9-6-16-26(3)24(14-15-25(21)26)20(2)8-7-17-31(28,29-4)30-5/h11-12,20,23-25,27H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,26-/m1/s1
InChIKey
RIPZEXCMHPWQRJ-OBGOKZPCSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-dimethoxyphosphorylpentan-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

450.2899 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.29718 215.3
[M+Na]+ 473.27912 215.2
[M-H]- 449.28262 217.0
[M+NH4]+ 468.32372 228.6
[M+K]+ 489.25306 210.0
[M+H-H2O]+ 433.28716 207.1
[M+HCOO]- 495.28810 228.2
[M+CH3COO]- 509.30375 231.8
[M+Na-2H]- 471.26457 206.2
[M]+ 450.28935 210.8
[M]- 450.29045 210.8
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.