CID 9547223

1alpha,25-dihydroxy-24-oxo-23-azavitamin d2 / 1alpha,25-dihydroxy-24-oxo-23-azaergocalciferol

Structural Information

Molecular Formula
C27H43NO4
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)C(=O)N[C@H](C)C(C)(C)O
InChI
InChI=1S/C27H43NO4/c1-16-20(14-21(29)15-24(16)30)10-9-19-8-7-13-27(6)22(11-12-23(19)27)17(2)25(31)28-18(3)26(4,5)32/h9-10,17-18,21-24,29-30,32H,1,7-8,11-15H2,2-6H3,(H,28,31)/b19-9+,20-10-/t17-,18+,21+,22+,23-,24-,27+/m0/s1
InChIKey
ZIGSRBCVYAJTAZ-MGLBYPHHSA-N
Compound name
(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

445.3192 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.32648 211.9
[M+Na]+ 468.30842 210.9
[M-H]- 444.31192 212.4
[M+NH4]+ 463.35302 223.3
[M+K]+ 484.28236 205.6
[M+H-H2O]+ 428.31646 207.8
[M+HCOO]- 490.31740 215.4
[M+CH3COO]- 504.33305 231.6
[M+Na-2H]- 466.29387 203.2
[M]+ 445.31865 201.8
[M]- 445.31975 201.8
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

patents stripe