CID 9824723

Prednival

Structural Information

Molecular Formula
C26H36O6
SMILES
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)CO
InChI
InChI=1S/C26H36O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h9,11,13,18-20,23,27,29H,4-8,10,12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1
InChIKey
BOFKYYWJAOZDPB-FZNHGJLXSA-N
Compound name
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6409
Patents

444.2512 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.25848 207.9
[M+Na]+ 467.24042 212.1
[M-H]- 443.24392 209.1
[M+NH4]+ 462.28502 226.1
[M+K]+ 483.21436 207.3
[M+H-H2O]+ 427.24846 202.7
[M+HCOO]- 489.24940 213.7
[M+CH3COO]- 503.26505 228.9
[M+Na-2H]- 465.22587 206.2
[M]+ 444.25065 206.8
[M]- 444.25175 206.8
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

No patent data available for this compound.