CID 9547290

1alpha,25-dihydroxy-24-nor-22-oxavitamin d3 / 1alpha,25-dihydroxy-24-nor-22-oxacholecalciferol

Structural Information

Molecular Formula
C25H40O4
SMILES
C[C@@H]([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)OCC(C)(C)O
InChI
InChI=1S/C25H40O4/c1-16-19(13-20(26)14-23(16)27)9-8-18-7-6-12-25(5)21(10-11-22(18)25)17(2)29-15-24(3,4)28/h8-9,17,20-23,26-28H,1,6-7,10-15H2,2-5H3/b18-8+,19-9-/t17-,20+,21+,22-,23-,25+/m0/s1
InChIKey
UMRLCGLUMINBCT-NPNXQCSOSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropoxy)ethyl]-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

404.29266 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.29994 203.6
[M+Na]+ 427.28188 204.6
[M-H]- 403.28538 204.6
[M+NH4]+ 422.32648 217.3
[M+K]+ 443.25582 198.6
[M+H-H2O]+ 387.28992 199.2
[M+HCOO]- 449.29086 208.5
[M+CH3COO]- 463.30651 219.6
[M+Na-2H]- 425.26733 197.0
[M]+ 404.29211 195.4
[M]- 404.29321 195.4
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.