CID 9954323

1,25-dihydroxy-24-oxo-16-ene-vitamin d3

Structural Information

Molecular Formula
C27H40O4
SMILES
C[C@H](CCC(=O)C(C)(C)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H40O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-11,17,21,23-24,28-29,31H,2,6-8,12-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,23+,24+,27-/m1/s1
InChIKey
OBBXJSBOXKFENG-KTCSXPHBSA-N
Compound name
(6R)-6-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]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

5
References

7
Patents

428.29266 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29994 207.2
[M+Na]+ 451.28188 212.1
[M+NH4]+ 446.32648 212.7
[M+K]+ 467.25582 207.6
[M-H]- 427.28538 206.3
[M+Na-2H]- 449.26733 205.9
[M]+ 428.29211 207.2
[M]- 428.29321 207.2
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

patents stripe