CID 24779622

1alpha,25-dihydroxy-16-ene-19-nor-24-oxovitamin d3

Structural Information

Molecular Formula
C26H40O4
SMILES
C[C@H](CCC(=O)C(C)(C)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
InChI
InChI=1S/C26H40O4/c1-17(7-12-24(29)25(2,3)30)22-10-11-23-19(6-5-13-26(22,23)4)9-8-18-14-20(27)16-21(28)15-18/h8-10,17,20-21,23,27-28,30H,5-7,11-16H2,1-4H3/b19-9+/t17-,20-,21-,23+,26-/m1/s1
InChIKey
KEHHENHIHMFJAY-AVVHVZKBSA-N
Compound name
(6R)-6-[(3aS,4E,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.29266 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.29994 206.8
[M+Na]+ 439.28188 207.1
[M-H]- 415.28538 207.7
[M+NH4]+ 434.32648 219.7
[M+K]+ 455.25582 201.4
[M+H-H2O]+ 399.28992 202.0
[M+HCOO]- 461.29086 211.9
[M+CH3COO]- 475.30651 221.7
[M+Na-2H]- 437.26733 200.1
[M]+ 416.29211 199.3
[M]- 416.29321 199.3
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.