CID 20839255

3-deoxy-3-azido-25-hydroxyvitamin d3

Structural Information

Molecular Formula
C27H43N3O
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)N=[N+]=[N-])C
InChI
InChI=1S/C27H43N3O/c1-19-10-13-23(29-30-28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)31/h11-12,20,23-25,31H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
InChIKey
XSCCVONAMAFUQP-DTOXIADCSA-N
Compound name
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-azido-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.3406 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.34788 210.4
[M+Na]+ 448.32982 209.0
[M-H]- 424.33332 215.5
[M+NH4]+ 443.37442 224.2
[M+K]+ 464.30376 197.9
[M+H-H2O]+ 408.33786 207.7
[M+HCOO]- 470.33880 224.0
[M+CH3COO]- 484.35445 231.7
[M+Na-2H]- 446.31527 208.3
[M]+ 425.34005 199.4
[M]- 425.34115 199.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.